A quantum chemical study of the dimerization of indanedionyl radicals by the indo and molecular electrostatic potential methods

1985 ◽  
Vol 34 (3) ◽  
pp. 571-575
Author(s):  
V. B. Luzhkov ◽  
V. I. Nikulin ◽  
L. M. Pisarenko ◽  
G. N. Bogdanov
Keyword(s):  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Potential Methods

scholarly journals A QUANTUM CHEMICAL STUDY ON ELUCIDATION OF MOLECULAR STRUCTURE, ELECTRIC MOMENTS AND VIBRATIONAL ANALYSES OF BETA-DAMASCENONE AND ITS ISOMER- A COMPARATIVE STUDY

2020 ◽  
Vol 4 (10) ◽  
pp. 123-136
Author(s):  
Amarendra Kumar
Keyword(s):  
Dipole Moment ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Active Sites ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Study ◽  
Vibrational Analysis ◽  
Chemical Study ◽  
Basis Sets ◽  
Potential Energy Distribution

A comparative, quantum chemical study on of energies, dipole moment and vibrational wavenumbers of trans- beta-Damascenone and cis-beta-Damscenone was carried out by using B3LYP methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets. A complete vibrational analysis of both the compounds has been performed and assignments are made on the basis of potential energy distribution. The frontier orbitals and molecular electrostatic potential surface study has also been employed to understand the active sites of title compounds. The calculation of the IR spectra is not only important in order to confirm the validity of the simulations but it also allows additional insight into the molecular level of the system not accessible from experiment. Therefore, simulated IR and Raman spectra of the title compounds are also presented in this study. The structure activity relationship based on the study of frontier orbital gap, dipole moment data along with the molecular electrostatic potential map of the title compounds have been used to understand the active sites of the molecules.

Electronic Charge Density and Electrostatic Potential of Pterin, 7,8-Dihydropterin and 5,6,7,8-Tetrahydropterin - an Ab initio Quantum Chemical Study

Pteridines ◽  
1998 ◽  
Vol 9 (2) ◽  
pp. 85-90 ◽  
Author(s):  
Gilbert Reibnegger ◽  
Renate Horejsi ◽  
Karl Oettl ◽  
Walter Mlekusch
Keyword(s):  
Charge Density ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Molecular Characteristics ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Hartree Fock

SummaryAb initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8 -tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

A quantum chemical study of effects of silyl substituents in phenyl- and benzylsilanes

1974 ◽  
Vol 39 (5) ◽  
pp. 1185-1191 ◽  
Author(s):  
R. Ponec ◽  
V. Chvalovský
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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