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

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.

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Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.11.027 ◽

2011 ◽

Vol 78 (2) ◽

pp. 582-589 ◽

Cited By ~ 26

Author(s):

Akhil R. Krishnan ◽

H. Saleem ◽

S. Subashchandrabose ◽

N. Sundaraganesan ◽

S. Sebastain

Keyword(s):

Molecular Structure ◽

Density Functional ◽

Density Functional Method ◽

Nbo Analysis ◽

Functional Method ◽

Ft Ir ◽

Ft Raman

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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

International Journal of Advanced Chemistry ◽

10.14419/ijac.v6i1.11126 ◽

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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