Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Diana N. Tahchieva; Dirk Bakowies; Raghunathan Ramakrishnan; O. Anatole von Lilienfeld

doi:10.1021/acs.jctc.8b00174

Torsional Potentials of Glyoxal, Oxalyl Halides, and Their Thiocarbonyl Derivatives: Challenges for Popular Density Functional Approximations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00174 ◽

2018 ◽

Vol 14 (9) ◽

pp. 4806-4817 ◽

Cited By ~ 4

Author(s):

Diana N. Tahchieva ◽

Dirk Bakowies ◽

Raghunathan Ramakrishnan ◽

O. Anatole von Lilienfeld

Keyword(s):

Density Functional ◽

Torsional Potentials

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Surprisingly regular structure–property relationships between C–O bond distances and methoxy group torsional potentials: An ab initio and density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00413-5 ◽

2003 ◽

Vol 635 (1-3) ◽

pp. 141-150 ◽

Cited By ~ 12

Author(s):

Johanna Klocker ◽

Alfred Karpfen ◽

Peter Wolschann

Keyword(s):

Ab Initio ◽

Density Functional ◽

Methoxy Group ◽

Regular Structure ◽

Functional Study ◽

Structure Property ◽

Density Functional Study ◽

Structure Property Relationships ◽

Torsional Potentials

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Structure, Torsional Potentials, and Thermodynamic Properties ΔH°f298, S°298, andCp(T) of Chloro-Dimethyl Ethers: CH2ClOCH3, CHCl2OCH3, and CCl3OCH3. Density Functional and ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0029562 ◽

2001 ◽

Vol 105 (22) ◽

pp. 5420-5430 ◽

Cited By ~ 6

Author(s):

Dawoon Jung ◽

Joseph W. Bozzelli

Keyword(s):

Thermodynamic Properties ◽

Ab Initio Calculations ◽

Ab Initio ◽

Density Functional ◽

Torsional Potentials

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Density functional theory study of conformations, barriers to internal rotations and torsional potentials of polychlorinated biphenyls

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00530-x ◽

2003 ◽

Vol 637 (1-3) ◽

pp. 137-153 ◽

Cited By ~ 21

Author(s):

Olga V Dorofeeva ◽

Vladimir P Novikov ◽

Natalia F Moiseeva ◽

Vladimir S Yungman

Keyword(s):

Density Functional Theory ◽

Polychlorinated Biphenyls ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Internal Rotations ◽

Torsional Potentials

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Torsional Potentials of Perfluoro-1,3-butadiene and Perfluoro-1,3,5-hexatriene: A Comparison of ab Initio and Density Functional Results

The Journal of Physical Chemistry A ◽

10.1021/jp984100r ◽

1999 ◽

Vol 103 (15) ◽

pp. 2821-2827 ◽

Cited By ~ 10

Author(s):

Alfred Karpfen

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Results ◽

Torsional Potentials

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Accurate torsional potentials in conjugated systems: ab initio and density functional calculations on 1,3-butadiene and monohalogenated butadienes

Molecular Physics ◽

10.1080/00268970410001726863 ◽

2004 ◽

Vol 102 (8) ◽

pp. 819-826 ◽

Cited By ~ 20

Author(s):

Alfred Karpfen * ◽

Vudhichai Parasuk

Keyword(s):

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Conjugated Systems ◽

Torsional Potentials

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Conformations and torsional potentials of poly(3-hexylthiophene) oligomers: Density functional calculations up to the dodecamer

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.06.026 ◽

2012 ◽

Vol 995 ◽

pp. 36-42 ◽

Cited By ~ 28

Author(s):

Ram S. Bhatta ◽

Yeneneh Y. Yimer ◽

Mesfin Tsige ◽

David S. Perry

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Torsional Potentials

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Single-Bond Torsional Potentials in Conjugated Systems: A Comparison ofabInitioand Density Functional Results

The Journal of Physical Chemistry A ◽

10.1021/jp971606l ◽

1997 ◽

Vol 101 (40) ◽

pp. 7426-7433 ◽

Cited By ~ 188

Author(s):

Alfred Karpfen ◽

Cheol Ho Choi ◽

Miklos Kertesz

Keyword(s):

Density Functional ◽

Functional Results ◽

Single Bond ◽

Conjugated Systems ◽

Torsional Potentials

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Trends in the Torsional Potentials of Methoxy and Trifluoromethoxy Groups: An ab Initio and Density Functional Study on the Structure of para-Substituted Pyridines and Pyridinium Cations

The Journal of Physical Chemistry A ◽

10.1021/jp0276146 ◽

2003 ◽

Vol 107 (13) ◽

pp. 2362-2368 ◽

Cited By ~ 6

Author(s):

Johanna Klocker ◽

Alfred Karpfen ◽

Peter Wolschann

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Substituted Pyridines ◽

Pyridinium Cations ◽

Torsional Potentials

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Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach

The Journal of Chemical Physics ◽

10.1063/1.2998523 ◽

2008 ◽

Vol 129 (16) ◽

pp. 164905 ◽

Cited By ~ 15

Author(s):

Vladimír Lukeš ◽

Roland Šolc ◽

Mario Barbatti ◽

Marcus Elstner ◽

Hans Lischka ◽

...

Keyword(s):

Charge Density ◽

Electronic Absorption ◽

Density Functional ◽

Fluorescence Spectra ◽

Tight Binding ◽

Absorption And Fluorescence Spectra ◽

Self Consistent ◽

Dimensional Simulation ◽

Torsional Potentials

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Investigation of torsional potentials, hindered rotation, molecular structure and vibrational properties of some biphenyl carboxaldehydes using spectroscopic techniques and density functional formalism

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.06.064 ◽

2019 ◽

Vol 1196 ◽

pp. 139-161 ◽

Cited By ~ 4

Author(s):

K. Srishailam ◽

B. Venkatram Reddy ◽

G. Ramana Rao

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Vibrational Properties ◽

Spectroscopic Techniques ◽

Hindered Rotation ◽

Functional Formalism ◽

Torsional Potentials

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