Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/14779
Title: <span style="font-size:10.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: Mangal;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language: HI" lang="EN-US">Molecular structure, vibrational spectra and theoretical NBO, HOMO-LUMO analysis of <i><span style="font-size:10.0pt;font-family: "Times New Roman";mso-fareast-font-family:OneGulliver-ItalicA;mso-bidi-font-family: Mangal;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language: HI" lang="EN-US">N</span></i><span style="font-size:10.0pt;font-family:"Times New Roman"; mso-fareast-font-family:OneGulliverA;mso-bidi-font-family:Mangal;mso-ansi-language: EN-US;mso-fareast-language:EN-US;mso-bidi-language:HI" lang="EN-US">-benzoyl glycine<span style="font-size:10.0pt;font-family:"Times New Roman";mso-fareast-font-family: "Times New Roman";mso-bidi-font-family:Mangal;mso-ansi-language:EN-US; mso-fareast-language:EN-US;mso-bidi-language:HI" lang="EN-US"> by DFT and <i style="mso-bidi-font-style:normal">ab-initio</i> HF methods</span></span></span>
Authors: Rui-Zhou, Zhang
Xiao-Hong, Li
Xian-Zhou, Zhang
Keywords: <i><span style="font-size:10.0pt;font-family: "Times New Roman";mso-fareast-font-family:OneGulliver-ItalicA;mso-bidi-font-family: Mangal;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language: HI" lang="EN-US">N</span></i><span style="font-size:10.0pt;font-family:"Times New Roman"; mso-fareast-font-family:OneGulliverA;mso-bidi-font-family:Mangal;mso-ansi-language: EN-US;mso-fareast-language:EN-US;mso-bidi-language:HI" lang="EN-US">-benzoyl glycine</span>
Vibrational spectra
<span style="font-size:10.0pt;font-family: "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-bidi-font-family: Mangal;mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language: HI" lang="EN-US">HF <i style="mso-bidi-font-style:normal">ab-initio</i> calculation</span>
DFT
NBO analysis
Issue Date: Oct-2012
Publisher: NISCAIR-CSIR, India
Abstract: The vibrational frequencies of <span style="mso-fareast-font-family:OneGulliver-ItalicA; mso-bidi-font-style:italic" lang="EN-GB">N-benzoyl glycine in the ground state have been calculated using density functional method (B3LYP) by using 6-311++G(d,p) basis set. Theoretical vibrational spectra have been interpreted by means of potential energy distribution (PEDs) using MOLVIB program. The equilibrium geometry and the thermodynamic functions of the title compound have been performed at HF/6-31G(d,p)/6-311++G(d,p) and B3LYP/6-31G(d,p)/ 6-311++G(d,p) levels of theory. A detailed interpretation of the infrared spectra is reported. The theoretical spectrograms for IR and Raman spectra have been constructed. The natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been predicted. </span>
Description: 719-726
URI: http://hdl.handle.net/123456789/14779
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.50(10) [October 2012]

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