A quantum-mechanical study of the structure of inorganic derivatives of hydrogen peroxide

1976 ◽  
Vol 11 (3) ◽  
pp. 320-325 ◽  
Author(s):  
A. G. Miroshnichenko ◽  
V. A. Lunenok-Burmakina
Keyword(s):  
Hydrogen Peroxide ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Derivatives Of

scholarly journals Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione

2013 ◽  
Vol 2013 ◽  
pp. 1-11 ◽  
Author(s):  
Anoop kumar Pandey ◽  
Apoorva Dwivedi ◽  
Neeraj Misra
Keyword(s):  
Comparative Study ◽  
Normal Mode Analysis ◽  
Basis Set ◽  
Mode Analysis ◽  
Quantum Mechanical ◽  
Energy Gaps ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Derivatives Of ◽  
Homo Lumo

For 1,2-cyclobutanedione and cyclobutanone, we have carried out a comparative study of different methods like B3LYP, LSDA, and B3PW91 of DFT using 6-31G (d, p) basis set and MP2 method. On comparing these methods we find that B3PW91 method is closer to the experimental one. So by using B3PW91 method, we have made a comparative study of their structures, normal mode analysis, and other properties of the two derivatives of cyclobutane. The molecular HOMO, LUMO composition, their respective energy gaps, and MESP contours/surfaces have also been drawn to explain the activity of 1,2-cyclobutanedione and cyclobutanone.

Study of absorption spectra of organic light emitting materials (triphenyl derivatives of amine): A quantum mechanical study

2017 ◽  
Vol 3 (01) ◽  
Author(s):  
Jitendra Kumar P. Deshmukh ◽  
Ankur Trivedi ◽  
Deep Kumar ◽  
Devesh Kumar
Keyword(s):  
Absorption Spectra ◽  
Density Functional ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Light Emitting ◽  
Organic Light ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Density Functional theory (DFT) is used to study the effect of substituents on the electronic and optical property of organic light emitting material 1,3,5-tris(4’-(1’’- phenyl-benzimidazol-2’’- yl)phenyl) amine (TPBB) and its derivatives (MeO-TPBB, Br-TPBB and Bu-TPBB ). TD – DFT has been used to study the absorption spectra of these molecules. This study suggests that each derivative of TPBB shows a UV – VIS spectra at slightly different frequency.

scholarly journals The π-π Stacking Interaction of Azaborine and Some of its Derivatives: A Quantum Mechanical Study

2020 ◽  
Vol 32 (5) ◽  
pp. 1212-1220
Author(s):  
Mahasweta Choudhury ◽  
Shruti Sharma ◽  
Benzir Ahmed ◽  
Bipul Bezbaruah
Keyword(s):  
Quantum Mechanical ◽  
Interaction Energies ◽  
Stacking Interaction ◽  
Mp2 Method ◽  
Π Stacking ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Π Stacking Interaction ◽  
Aromatic Systems ◽  
Derivatives Of

Derivatives of azaborine viz., diazaborines, borazine and pseudoborazine, but interestingly all of them are not purely aromatic. The sequence of aromaticity of some azaborine and its derivatives were given as azaborine > diazaborine > pesudoborazine > borazine. Also they have different ring bond distances as B-B, N-N and B-N. Due to their difference in properties of aromaticity and structure, the π-π stacking interaction was also very interesting and quite different from the normal aromatic systems. Quantum mechanical, MP2 method is quite useful for determining the π-π stacking interaction in different azaborine dimers and its derivatives for eclipsed and staggered stacked conformations. Stacked models of azaborine derivatives with intermolecular rotations also shows different interaction energies.

Quantum-mechanical study and spectral analysis on some derivatives of Rhodamine in solutions

2017 ◽  
Vol 172 ◽  
pp. 91-99 ◽  
Author(s):  
Andreea-Celia Benchea ◽  
Daniela Babusca ◽  
Dan Gheorghe Dimitriu ◽  
Dana Ortansa Dorohoi
Keyword(s):  
Spectral Analysis ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Derivatives Of

Scaled quantum mechanical study of 2,6-difluorophenol: a fluorine-containing weak hydrogen-bonded system

1997 ◽  
Vol 269 (5-6) ◽  
pp. 393-400 ◽  
Author(s):  
István Macsári ◽  
Vladiszlav Izvekov ◽  
Attila Kovács
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Hydrogen Bonded
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