Using Locally Dense Basis Sets for the Determination of Molecular Properties

G. A. DiLabio

doi:10.1021/jp992492b

Determination of Molecular Properties of Some Polar Mesogenic Compounds

Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals ◽

10.1080/10587259608042232 ◽

1996 ◽

Vol 281 (1) ◽

pp. 57-63 ◽

Cited By ~ 10

Author(s):

A. Nath ◽

P. Mandal ◽

S. Paul ◽

B. Chaudhury

Keyword(s):

Molecular Properties

Computer Determination of Molecular Properties for Diatomics

Computers in Chemical Education and Research ◽

10.1007/978-1-4684-2406-5_15 ◽

1977 ◽

pp. 309-336

Author(s):

L. Engelbrecht ◽

Juergen Hinze

Keyword(s):

Molecular Properties ◽

Computer Determination

On the Usage of Locally Dense Basis Sets in the Calculation of NMR Indirect Nuclear Spin–Spin Coupling Constants: Vicinal Fluorine–Fluorine Couplings

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(05)48012-0 ◽

2005 ◽

pp. 161-183 ◽

Cited By ~ 52

Author(s):

Marina Sanchez ◽

Patricio F. Provasi ◽

Gustavo A. Aucar ◽

Stephan P.A. Sauer

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Basis Sets ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Dense Basis

Ab-initio-Rechnungen: Ab Initio Determination of Molecular Properties. Von A. Hinchcliffe. Adam Hilger, Bristol 1987. 164 S., Formeln, £ 25.-. ISBN 0-85274-523-0

Nachrichten aus Chemie Technik und Laboratorium ◽

10.1002/nadc.19880360713 ◽

1988 ◽

Vol 36 (7) ◽

pp. 760-761

Author(s):

P. V. R. Schleyer

Keyword(s):

Ab Initio ◽

Molecular Properties

An improved determination of the equilibrium structure and molecular properties of XBS and XCP (X = H, F, Cl) molecules from ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b306554e ◽

2004 ◽

Vol 6 (2) ◽

pp. 344-351 ◽

Cited By ~ 19

Author(s):

Cristina Puzzarini

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Equilibrium Structure ◽

Molecular Properties

Locally dense basis sets for chemical shift calculations

Journal of Computational Chemistry ◽

10.1002/jcc.540100507 ◽

1989 ◽

Vol 10 (5) ◽

pp. 648-659 ◽

Cited By ~ 167

Author(s):

D. B. Chesnut ◽

K. D. Moore

Keyword(s):

Chemical Shift ◽

Basis Sets ◽

Dense Basis ◽

Chemical Shift Calculations

Ab initio determination of molecular properties

Endeavour ◽

10.1016/0160-9327(88)90096-8 ◽

1988 ◽

Vol 12 (2) ◽

pp. 92

Author(s):

D.L. Cooper

Keyword(s):

Ab Initio ◽

Molecular Properties

Determination of molecular properties for moscovium halides (McF and McCl)

Theoretical Chemistry Accounts ◽

10.1007/s00214-020-2573-4 ◽

2020 ◽

Vol 139 (3) ◽

Cited By ~ 1

Author(s):

Régis T. Santiago ◽

Roberto L. A. Haiduke

Keyword(s):

Molecular Properties

Diradicalar Character and Ring Stability of Mesoionic Heterocyclic Oxazoles and Thiazoles by Ab Initio Mono and Multi-Reference Methods

Molecules ◽

10.3390/molecules25194524 ◽

2020 ◽

Vol 25 (19) ◽

pp. 4524

Author(s):

Antonio João da Silva Filho ◽

Lucinêz da Cruz Dantas ◽

Otávio Luís de Santana

Keyword(s):

Ab Initio ◽

Energy Gap ◽

Experimental Studies ◽

Energy Difference ◽

Basis Sets ◽

Neutral Compounds ◽

Diradical Character ◽

Electronic Configurations ◽

Homo Lumo

Mesoionics are neutral compounds that cannot be represented by a fully covalent or purely ionic structure. Among the possible mesomeric structures of these compounds are the diradical electronic configurations. Theoretical and experimental studies indicate that some mesoionic rings are unstable, which may be related to a significant diradical character, that until then is not quantified. In this work, we investigated the diradical character of four heterocycles: 1,3-oxazol-5-one, 1,3-oxazol-5-thione, 1,3-thiazole-5-one, and 1,3-thiazole-5-thione. The oxazoles are known to be significatively less stable than thiazoles. DFT and ab initio single (B3LYP, MP2, CCSD, and QCISD) and ab initio multi-reference (MR-CISD) methods with three basis sets (6-311+G(d), aug-cc-pVDZ, and aug-cc-pVTZ) were employed to assess the diradical character of the investigated systems, in gas phase and DMSO solvent, from three criteria: (i) HOMO-LUMO energy gap, (ii) determination of energy difference between singlet and triplet wave functions, and (iii) quantification of the most significant diradical character (y0, determined in the unrestricted formalism). All of the results showed that the diradical character of the investigated systems is very small. However, the calculated electronic structures made it possible to identify the possible origin of the oxazoles instability, which can help the design of mesoionic systems with the desired properties.

Conformational Stability and Structural Determination of Vinyldichlorosilane by ab initio Calculations

Zeitschrift für Naturforschung A ◽

10.1515/zna-1999-8-910 ◽

1999 ◽

Vol 54 (8-9) ◽

pp. 503-506

Author(s):

Mohammad A. Qtaitat

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Structural Parameters ◽

Conformational Stability ◽

Basis Sets ◽

Structural Determination

The Conformational stability and barriers of interconversion between the eis and gauche conformers of vinyldichlorosilane, CH2CHSiHCl2 , have been studied using ab initio calculations employing the RHF/3-21G* and RHF/6-31G* basis sets. The eis conformer was found to be more stable than the gauche one by 45 cm-1 (539 J/mol) and 140 cm-1 (1.68 kJ/mol) from the RHF/3-21G* and RHF/6-31G* basis sets, respectively. Additionally, the structural parameters of both rotamers have been calculated. These results are compared with results of related molecules.