Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method

2010 ◽  
Vol 41 (10) ◽  
pp. 1379-1387 ◽  
Author(s):  
S. Ayyappan ◽  
N. Sundaraganesan ◽  
M. Kurt ◽  
T. R. Sertbakan ◽  
M. Özduran
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Density Functional Method ◽  
Spectroscopic Studies ◽  
Nbo Analysis ◽  
Functional Method ◽  
Acid Molecule

scholarly journals NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-16 ◽  
Author(s):  
N. Günay ◽  
H. Pir ◽  
D. Avcı ◽  
Y. Atalay
Keyword(s):  
Molecular Structure ◽  
Maleic Acid ◽  
Title Compound ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Basis Set ◽  
Charge Delocalization ◽  
Hartree Fock

We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6–31++G(d,p) basis set. We repeat NBO calculations with 6–31G(d,p) basis set so as to see the diffuse function impact on NBO analysis. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using NBO analysis. NBO analysis shows that there is a O–H⋯O and N–H⋯O hydrogen bond in the title compound, which is consistent with the conclusion obtained by the analysis of molecular structure. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Also, these results are supported by the NLO parameters. Finally, the calculated results were applied to simulate infrared and Raman spectra of the title compound which showed good agreement with experimental ones.

scholarly journals Molecular structure, NBO analysis, first hyper polarizability, and homo-lumo studies of π-extended tetrathiafulvalene (EXTTF) derivatives connected to π-nitro phenyl by density functional method

2018 ◽  
Vol 6 (1) ◽  
pp. 114
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Functional Method ◽  
Total Charge ◽  
Linear Optics ◽  
Functional Theory ◽  
Non Linear Optics ◽  
Homo And Lumo ◽  
Homo Lumo

In these study we have been obtained the structural properties of (exTTF) derivatives 1-4 by using B3LYP/6-31G(d,p) of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The calculation of first hyperpolarizability shows that the molecules are attractive molecules for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. 

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