Articles citing this paper
Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups
L Radom, WA Lathan, WJ Hehre and JA Pople
25(8) pp.1601 - 1612
87 articles found in Crossref database.
Concave Reagents, 71) Concave Benzoic Acids
Lüning Ulrich,
Wangnick Carsten,
Peters Karl, Schnering Hans Georg Von
Chemische Berichte. 1991 124(2). p.397
AB Initio study of methyl formimidate
Lumbroso H., Pappalardo G.C.
Journal of Molecular Structure. 1978 43(1). p.97
The (p-Vm-T-x) properties of {water (1) + acetamide (2)} mixtures in the range 278.15–323.15 K and 0.10–100 MPa
Egorov Gennadiy I., Kolker Arkadiy M.
The Journal of Chemical Thermodynamics. 2019 138 p.240
Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical
Chandra Asit K.,
Uchimaru Tadafumi,
Sugie Masaaki, Sekiya Akira
Journal of Computational Chemistry. 2003 24(3). p.396
Influence of solvents on the properties of chemical compounds
Birnstock Frieder,
Hofmann Hans -J�rg, K�hler Hans -Joachim
Theoretica Chimica Acta. 1976 42(4). p.311
Gas-phase thermochemical properties of the bicarbonate and bisulfite ions
Squires Robert R.
International Journal of Mass Spectrometry and Ion Processes. 1992 117 p.565
Anab initio molecular orbital study of substituted carbonyl compounds
Bene Janet E.,
Worth Guy T.,
Marchese Francis T., Conrad Michael E.
Theoretica Chimica Acta. 1975 36(3). p.195
Ab initio valence bond studies for formamide
Flegg Robert H., Harcourt Richard D.
Journal of Molecular Structure: THEOCHEM. 1988 164(1-2). p.67
The Anomeric Effect and Related Stereoelectronic Effects at Oxygen (1983)
Hydrophobicity and Structure of 1,2,4-Triazole Derivatives Bearing 1-Carbamoyl and 3-Sulfonyl Groups
Ohkata Katsuo,
Yano Tomoyuki,
Kojima Satoshi,
Hiraga Yoshikazu,
Yoshii Tomoko, Hori Masahiro
Bulletin of the Chemical Society of Japan. 2002 75(3). p.567
Acetic acid monomer: Ab initio study, barrier to proton tunnelling, and infrared assignment
Meyer R.,
Ha Tae-kyu,
Frei H., Günthard H.
Chemical Physics. 1975 9(3). p.393
The application of ab initio molecular orbital theory to the anomeric effect. A comparison of theoretical predictions and experimental data on conformations and bond lengths in some pyranoses and methyl pyranosides
Jeffrey G.A.,
Pople J.A., Radom L.
Carbohydrate Research. 1972 25(1). p.117
A
b i
n
i
t
i
o studies of structural features not easily amenable to experiment. 23. Molecular structures and conformational analysis of the dipeptide N-acetyl-N′-methyl glycyl amide and the significance of local geometries for peptide structures
Schäfer Lothar,
Van Alsenoy C., Scarsdale J. N.
The Journal of Chemical Physics. 1982 76(3). p.1439
Konformationsuntersuchungen im semiempirischen MO‐Formalismus; Der Einfluß der Geometrieoptimierung im CNDO‐ und PCILO‐Formalismus auf den Potentialverlauf der inneren Rotation des Acet‐ und Propionaldehyds
Köhler Hans‐Joachim,
Weller Thilo, Klöpper Detlev
Zeitschrift für Chemie. 1975 15(6). p.224
The rotational barrier of formamide in various solvents
Hofmann Hans-Jörg, Peinel Gustav
Journal of Molecular Structure. 1982 91 p.289
Ab initio studies of structural features not easily amenable to experiment
van Alsenoy C.,
Williams J.O., Schäfer Lothar
Journal of Molecular Structure: THEOCHEM. 1981 76(2). p.179
Ab initio study of the conformations of chloromethyl formate and fluoromethyl formate
Hotokka Matti, Dahlqvist Mertti G.
Journal of Molecular Structure. 1980 63(2). p.287
Histidine 179 Mutants of GTP Cyclohydrolase I Catalyze the Formation of 2-Amino-5-formylamino-6-ribofuranosylamino-4(3H)-pyrimidinone Triphosphate
Bracher Andreas,
Fischer Markus,
Eisenreich Wolfgang,
Ritz Harald,
Schramek Nicholas,
Boyle Peter,
Gentili Patrizia,
Huber Robert,
Nar Herbert,
Auerbach Günter, Bacher Adelbert
Journal of Biological Chemistry. 1999 274(24). p.16727
Molecular structure and conformation of carboxylic esters
Jones G.I.L., Owen N.L.
Journal of Molecular Structure. 1973 18(1). p.1
Ab initio study of the internal rotation barrier of formamide and the formamide–H2O complex
Wang Xiao‐Chuan,
Facelli Julio C., Simons Jack
International Journal of Quantum Chemistry. 1993 45(2). p.123
The rotational barrier of formamide in various solvents
Hofmann Hans-Jörg, Peinel Gustav
Journal of Molecular Structure: THEOCHEM. 1983 91(3-4). p.289
Structure and bonding in proteins
Peters David, Peters Jane
Journal of Molecular Structure. 1978 50(1). p.133
A comprehensive theoretical examination of primary dissociation pathways of formic acid
Francisco J. S.
The Journal of Chemical Physics. 1992 96(2). p.1167
Vapour-phase asymmetric top simulation of the carbonyl stretch in some simple esters
van der Veken B.J., Liefooghe H.H.
Journal of Molecular Structure. 1991 263 p.177
Theoretical study of the barriers to internal rotation in dimethyl ether, methoxysilane and disiloxane
Roelandt F.F.,
van de Vondel D.F., van der Kelen G.P.
Journal of Molecular Structure: THEOCHEM. 1981 76(2). p.187
Direct Evidence for the Imidic Acid Mechanism of Proton Exchange in N-Methyl Amides
Wang Wei-Hsien, Hsieh Hsing-Ching
Bulletin of the Chemical Society of Japan. 1994 67(1). p.216
Conformational analysis—CXXIII
Allinger N.L., Chang S.H.M.
Tetrahedron. 1977 33(13). p.1561
A higher level ab initio quantum-mechanical study of the quadrupole moment tensor components of carbon dioxide
Glaser R.,
Wu Z., Lewis M.
Journal of Molecular Structure. 2000 556(1-3). p.131
Methyl rotation in acetamide: the transition from quantum mechanical tunneling to classical reorientation studied by inelastic neutron scattering
Heidemann A.,
Prager M., Monkenbusch M.
Zeitschrift f�r Physik B Condensed Matter. 1989 76(1). p.77
Internal rotation barrier and transition state for glyoxal
Osamura Yoshihiro, Schaefer Henry F.
The Journal of Chemical Physics. 1981 74(8). p.4576
Geometry optimised ab initio calculations on disubstituted cyclopropenones (X2C3O, X = F, Cl, OH)
Fitzpatrick N.J., Fanning M.O.
Journal of Molecular Structure. 1976 33(2). p.257
Synergism of Catalysis and Reaction Center Rehybridization. A Novel Mode of Catalysis in the Hydrolysis of Carbon Dioxide
Lewis Michael, Glaser Rainer
The Journal of Physical Chemistry A. 2003 107(35). p.6814
Structure, Thermochemistry and Reactivity of Protonated Glycolaldehyde
Bouchoux Guy,
Penaud-Berruyer Florence, Bertrand William
European Journal of Mass Spectrometry. 2001 7(4-5). p.351
Charge transfer and electron localization as the origin of the anomeric effect in theO─C─Osegment of dimethoxymethane and spiroketals
Buschbeck‐Alvarado Martha E.,
Hernández‐Fernández Gabriel,
Hernández‐Trujillo Jesús,
Cortés‐Guzmán Fernando, Cuevas Gabriel
Journal of Physical Organic Chemistry. 2018 31(4).
The World of Quantum Chemistry (1974)
H-bonding in amorphous acetamide CH3CONH2 as studied by x-ray scattering
Nasr Salah
The Journal of Chemical Physics. 2001 115(14). p.6569
Molecular conformations of formic anhydride and divinyl ether an ab initio molecular orbital study
John Ian G., Radom Leo
Journal of Molecular Structure. 1977 39(2). p.281
Etude conformationnelle dans l'approximation CNDO/BW: barrière de rotation interne de petites molécules organiques
Weber Jacques, Gerdil Raymond
Helvetica Chimica Acta. 1973 56(5). p.1565
Etude theorique de l'acidite des hydrogenes du groupement methyle en position α d'une fonction carbonyle. Applicationàla molécule d'acétaldéhyde
Rachid H. Abou,
Larrieu C.,
Chaillet M., Elguero J.
Tetrahedron. 1983 39(8). p.1307
Torsional effects in the baeyer-villiger oxidation
Suryawanshi S.N.,
Swenson C.J.,
Jorgensen W.L., Fuchs P.L.
Tetrahedron Letters. 1984 25(18). p.1859
Torsional potential barriers in conjugated molecules: unsaturated N-substituted amides
Ajò D.,
Granozzi G., Tondello E.
Journal of Molecular Structure. 1977 41(1). p.131
Molecular orbital theory of the hydrogen bond. X. Monosubstituted carbonyls as proton acceptors
Del Bene Janet E.
The Journal of Chemical Physics. 1975 62(4). p.1314
The effect of metal ion bonding to amides on the character of the CN bond of the ligand molecule
Fussenegger R., Rode B.M.
Chemical Physics Letters. 1976 44(1). p.95
Ab initio studies of the structures and energies of methanediol and 1,1-ethenediol
Rodler M.
Chemical Physics. 1986 105(3). p.345
Conformational analysis of symmetric carbonic acid esters by quantum chemical calculations and dielectric measurements
Labrenz D., Schröer W.
Journal of Molecular Structure. 1991 249(2-4). p.327
How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide?
Nguyen Minh Tho,
Raspoet Greet,
Vanquickenborne Luc G., Van Duijnen Piet Th.
The Journal of Physical Chemistry A. 1997 101(40). p.7379
IR-induced photorotamerization of propanal and 3-chloropropanal in low-temperature matrices. Ab initio optimization of conformer geometries, and calculation of torsional barrier heights
Gupta V.P.,
Lotta T.,
Murto J.,
Räsänen M., Aspiala A.
Chemical Physics. 1984 90(3-4). p.291
DARSTELLUNG UND REAKTIONEN EINIGER LITHIUMPHOSPHINOFORMIATE R2PCOOLi UND RHPCOOLi—AB INITIO-RECHNUNGEN IM SYSTEM H2PCOOH—PH3/CO2
Diemert K.,
Hahn T.,
Kuchen W., Tommes P.
Phosphorus, Sulfur, and Silicon and the Related Elements. 1993 83(1-4). p.65
Molecular orbital theory of the hydrogen bond. XXIX. Water–thymine complexes
Del Bene Janet E.
The Journal of Chemical Physics. 1982 76(2). p.1058
(1985)
Rapid Regio- and Diastereoselective Paternò−Büchi Reaction of Alkyl Phenylglyoxylates
Hu Shengkui, Neckers Douglas C.
The Journal of Organic Chemistry. 1997 62(3). p.564
Ab initio studies on hydrogen-bonded chains. IV. Structure and stability of formic acid chains
Karpfen Alfred
Chemical Physics. 1984 88(3). p.415
Applications of Electronic Structure Theory (1977)
The geometry of some amides obtained from ab initio calculations
Fogarasi Géza,
Pulay Péter,
Török Ferenc, Boggs James E.
Journal of Molecular Structure. 1979 57 p.259
Conformational analysis of several aliphatic alcohol molecules by means of PCILO and MNDO methods
Romanowski Stanislaw,
Pietrzak Tomasz M.,
Wojtczak Leszek, Taniewska-Osińska Stefania
Journal of Molecular Structure: THEOCHEM. 1986 137(3-4). p.217
Hartree—Fock and MCSCF calculations on the cis—trans isomerism of formic acid
Van Lenthe Joop H.,
Van Duijneveldt Frans B., Van Schaik Mathieu M.M.
Journal of Molecular Structure: THEOCHEM. 1982 88(3-4). p.333
Computational Theoretical Organic Chemistry (1981)
Molecular orbital studies of conformation
Pople J.A.
Tetrahedron. 1974 30(12). p.1605
A theoretical investigation of the rotational barriers of peroxyformic acid
Bach Robert D.,
Willis Carl L., Lang Timothy J.
Tetrahedron. 1979 35(10). p.1239
Molecular conformations of methyl formate and methyl vinyl ether from ab initio molecular orbital calculations
John I.G., Radom L.
Journal of Molecular Structure. 1977 36(1). p.133
Properties of C and Oprotonated formaldonitrone
Strautmanis Juris R.,
Peterson Michael R., Csizmadia Imre G.
Journal of Molecular Structure: THEOCHEM. 1988 170 p.75
Internal rotation in isolated molecules of monochloroacetic acid
Kozhevina L. I.,
Belobrov V. M.,
Panichkina V. A., Titov E. V.
Journal of Structural Chemistry. 1979 20(3). p.342
In pursuit of the ab initio limit for conformational energy prototypes
Császár Attila G.,
Allen Wesley D., Schaefer Henry F.
The Journal of Chemical Physics. 1998 108(23). p.9751
H-bonding in liquid acetamide as studied by x-ray scattering
Nasr Salah,
Ghédira Mounir, Cortès Robert
The Journal of Chemical Physics. 1999 110(21). p.10487
Ab initio calculations of the rotational barriers in formamide and acetamide: The effects of polarization functions and correlation
Jasien Paul G.,
Stevens Walter J., Krauss Morris
Journal of Molecular Structure: THEOCHEM. 1986 139(3-4). p.197
Electron distribution on an intramolecular hydrogen bond: A semiempirical AM1 study
Ertl Peter, Exner Otto
Structural Chemistry. 1992 3(5). p.301
Conformational energy surfaces of triplet‐state isomeric methyloxiranes
Demaré G. R.,
Peterson M. R.,
Csizmadia I. G., Strausz O. P.
Journal of Computational Chemistry. 1980 1(2). p.141
Anab initio investigation of rotation and inversion barriers in formylphosphine
Damewood James R., Mislow Kurt
Monatshefte für Chemie / Chemical Monthly. 1980 111(1). p.213
Ab initio conformational analysis of fluoromethyl formate and difluoromethyl formate
Uchimaru Tadafumi,
Tsuzuki Seiji,
Sugie Masaaki, Sekiya Akira
Chemical Physics. 2004 299(1). p.25
Correlation effects on cis—trans energy differences in open-shell systems: The hoco radical as an example
McLean A.D., Ellinger Y.
Chemical Physics Letters. 1983 98(5). p.450
The influence of the basis set on the evaluation of conformational energies for small organic solutes in aqueous solutions
Alagona G.,
Bonaccorsi R.,
Ghio C., Tomasi J.
Journal of Molecular Structure: THEOCHEM. 1986 137(3-4). p.263
Conformations of triplet carbonyl compounds: Formaldehyde, acetaldehyde, propionaldehyde and acetone
Peterson Michael R.,
De Maré George R.,
Csizmadia Imre G., Strausz Otto P.
Journal of Molecular Structure: THEOCHEM. 1981 86(1-2). p.131
Conformation analysis of formic acid. Extended basis set SCF and CEPA calculations
Zirz Constantin, Ahlrichs Reinhart
Theoretica Chimica Acta. 1981 60(4). p.355
The structure of water – Acetamide hydrogen bonded complexes. Quantum chemical analysis
Krestyaninov M.A.,
Odintsova E.G.,
Kolker A.M., Kiselev M.G.
Journal of Molecular Liquids. 2018 264 p.343
Theoretical studies of C2H4O isomers
Peterson Michael R.,
De Maré George R.,
Csizmadia Imre G., Strausz Otto P.
Journal of Molecular Structure: THEOCHEM. 1983 92(3-4). p.239
An ab initio study of the geometry, energy, and selected force constants for the three planar conformers of carbonic acid, and the bicarbonate ion; and of the energy for the reaction H2O + CO2 → H2CO3
George Philip,
Bock Charles W., Trachtman Mendel
Journal of Computational Chemistry. 1982 3(3). p.283
C(sp2)−C(sp3) Rotational Barriers in Simple Amides: H2N−C(O)R (R = Methyl, Ethyl, i-Propyl, tert-Butyl)
Sandrone Giovanni,
Dixon David A., Hay Benjamin P.
The Journal of Physical Chemistry A. 1999 103(7). p.893
Electrical influence on molecular conformation in glyoxal and glycine
Shuler Kimberly, Dykstra Clifford E.
Journal of Molecular Structure: THEOCHEM. 2001 547(1-3). p.309
The hydroxyl groups internal rotations in a methanediol molecule
Pitsevich G.A.,
Malevich A.Ye., Sapeshko V.V.
Journal of Molecular Spectroscopy. 2019 360 p.31
Effect of the nO → π*C═O Interaction on the Conformational Preference of 1,3-Diketones: A Case Study of Riolozatrione Derivatives
Tamez-Fernández Juan F.,
Soto-Suárez Fátima M.,
Estrada-Chavarría Yolanda D.,
Quijano-Quiñones Ramiro F.,
Toscano Rubén A.,
Cuétara-Guadarrama Fabián,
Duarte-Alaniz Víctor,
Ibarra-Rivera Tannya R.,
Quiroz-García Beatriz,
Martínez-Otero Diego,
Ramírez-Gualito Karla,
Barquera-Lozada José Enrique,
Rivas-Galindo Verónica M., Cuevas Gabriel
The Journal of Organic Chemistry. 2021 86(14). p.9540
The use of the SPASIBA spectroscopic potential for reproducing the structures and vibrational frequencies of a sries of acids: acetic acid, pivalic acid, succinic acid, adipic acid and l-glutamic acid
Chhiba M.,
Derreumaux P., Vergoten G.
Journal of Molecular Structure. 1994 317(1-2). p.171
Behavior of Macromolecules (1982)
Struktur‐Wirkungs‐Beziehungen von Auxinen aus theoretischen Konformationsuntersuchungen und molekularen elektrostatischen Potentialen
Brandt Wolfgang, Gründler Wolfgang
Zeitschrift für Chemie. 1988 28(5). p.174
Carbon‐carbon [nJ(CO, C)] and carbon‐fluorine coupling constants [nJ(CF)] of ortho‐substituted benzoic acids and acid fluorides: INDO‐SOS calculations and evaluation of rotational effects
Hansen Poul Erik,
Berg Arne, Schaumburg Kjeld
Magnetic Resonance in Chemistry. 1987 25(6). p.508
Spectroscopy of Biological Molecules (1984)
Basicity of Acetamidine. Experimental and Theoretical Study
González A. I.,
Mó O.,
Yáñez M.,
Léon E.,
Tortajada J.,
Morizur J. P.,
Leito I.,
Maria P.-C., Gal J. F.
The Journal of Physical Chemistry. 1996 100(24). p.10490
Theoretical studies of C2H4O isomers
Peterson Michael R.,
de Mare George R.,
Csizmadia Imre G., Strausz Otto P.
Journal of Molecular Structure. 1983 92 p.239