DFT studies on vibrational spectra, HOMO-LUMO, NBO and thermodynamic function analysis of cyanuric fluoride

被引：50

作者：

Prabhaharan, M. ^{[1
,2
]}

Prabakaran, A. R. ^{[2
]}

Gunasekaran, S. ^{[3
]}

Srinivasan, S. ^{[4
]}

机构：

[1] Aksheyaa Coll Engn, Dept Phys, Puludivakkam, Tamil Nadu, India

[2] Pachaiyappas Coll, PG & Res Dept Phys, Madras, Tamil Nadu, India

[3] St Peters Univ, Ctr Res & Dev, Madras, Tamil Nadu, India

[4] Presidency Coll Autonomous, PG & Res Dept Phys, Madras, Tamil Nadu, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2015年 / 136卷

关键词：

Cyanuric fluoride; HOMO-LUMO; MEP and NBO; MOLECULAR GEOMETRIES; RAMAN SPECTRA; FORCE-FIELDS; ACID; IR; CHEMISTRY;

D O I：

10.1016/j.saa.2014.09.062

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In this work, the theoretical vibrational spectral characteristics of cyanuric fluoride (C3N3F3) have been investigated and compared with existing experimental results. The density functional theoretical (DFT) computations were performed at the B3LYP level with the basis sets 6-31G(d,p) and 6-311++G(d,p) levels to derive the optimized geometry, vibrational wavenumbers with IR intensities of cyanuric fluoride. In addition, the molecular orbital calculations such as Natural Bond Orbitals (NBOs), HOMO-LUMO energy gap and Mapped molecular Electrostatic Potential (MEP) surfaces were also performed with the same level of OFF. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization were also investigated based on the natural bond orbital (NBO) analysis. Effective stabilization energy E-(2) connected with the interactions of the it and the lone pair of electrons was determined by the NBO analysis. Mulliken population analysis on atomic charges is also calculated. The thermodynamic properties of the cyanuric fluoride at different temperatures have also been calculated for the range of temperature 50-1000 K. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：494 / 503

页数：10

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