Volume 3, Issue 2
Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method

Jitendra Pathak, Vijay Narayan, Leena Sinha & Onkar Prasad

J. At. Mol. Sci., 3 (2012), pp. 95-105.

Published online: 2012-03

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  • Abstract

2-phenyl-1H-indene-1,3(2H)-dione is an anticoagulant and functions as a Vitamin K antagonist. The equilibrium geometries and harmonic frequencies of the molecule under investigation was determined and analyzed at DFT level employing the basis set 6-311++G($d,p$). The skeleton of the optimized molecules is found to be non-planar. The plane of the phenyl ring and the mid-plane of the bicyclic moiety are almost perpendicular to each other. In general, a good agreement between experimental and calculated normal modes has been observed. A comparison of calculated frontier orbital energy gap 2-phenyl-1H-indene-1,3(2H)-dione and 1H-indene-1,3(2H)-dione shows that the 2-phenyl-1H-indene-1,3(2H)-dione is slightly more reactive molecule than  its parent. The other molecular properties of 2-phenyl-1H-indene-1,3(2H)-dione like dipole moment, polarizability, MESP potential surface have also been calculated and compared with the parent molecule.

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@Article{JAMS-3-95, author = {Pathak , JitendraNarayan , VijaySinha , Leena and Prasad , Onkar}, title = {Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method}, journal = {Journal of Atomic and Molecular Sciences}, year = {2012}, volume = {3}, number = {2}, pages = {95--105}, abstract = {

2-phenyl-1H-indene-1,3(2H)-dione is an anticoagulant and functions as a Vitamin K antagonist. The equilibrium geometries and harmonic frequencies of the molecule under investigation was determined and analyzed at DFT level employing the basis set 6-311++G($d,p$). The skeleton of the optimized molecules is found to be non-planar. The plane of the phenyl ring and the mid-plane of the bicyclic moiety are almost perpendicular to each other. In general, a good agreement between experimental and calculated normal modes has been observed. A comparison of calculated frontier orbital energy gap 2-phenyl-1H-indene-1,3(2H)-dione and 1H-indene-1,3(2H)-dione shows that the 2-phenyl-1H-indene-1,3(2H)-dione is slightly more reactive molecule than  its parent. The other molecular properties of 2-phenyl-1H-indene-1,3(2H)-dione like dipole moment, polarizability, MESP potential surface have also been calculated and compared with the parent molecule.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.051111.063011a}, url = {http://global-sci.org/intro/article_detail/jams/8182.html} }
TY - JOUR T1 - Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method AU - Pathak , Jitendra AU - Narayan , Vijay AU - Sinha , Leena AU - Prasad , Onkar JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 95 EP - 105 PY - 2012 DA - 2012/03 SN - 3 DO - http://doi.org/10.4208/jams.051111.063011a UR - https://global-sci.org/intro/article_detail/jams/8182.html KW - anticoagulant, geometry optimization, molecular electrostatic potential surface, normal mode analysis. AB -

2-phenyl-1H-indene-1,3(2H)-dione is an anticoagulant and functions as a Vitamin K antagonist. The equilibrium geometries and harmonic frequencies of the molecule under investigation was determined and analyzed at DFT level employing the basis set 6-311++G($d,p$). The skeleton of the optimized molecules is found to be non-planar. The plane of the phenyl ring and the mid-plane of the bicyclic moiety are almost perpendicular to each other. In general, a good agreement between experimental and calculated normal modes has been observed. A comparison of calculated frontier orbital energy gap 2-phenyl-1H-indene-1,3(2H)-dione and 1H-indene-1,3(2H)-dione shows that the 2-phenyl-1H-indene-1,3(2H)-dione is slightly more reactive molecule than  its parent. The other molecular properties of 2-phenyl-1H-indene-1,3(2H)-dione like dipole moment, polarizability, MESP potential surface have also been calculated and compared with the parent molecule.

Pathak , JitendraNarayan , VijaySinha , Leena and Prasad , Onkar. (2012). Theoretical Raman and FTIR Vibrational Analysis of 2-Phenyl-1H-Indene-1,3(2H)-Dione by Ab Initio Method. Journal of Atomic and Molecular Sciences. 3 (2). 95-105. doi:10.4208/jams.051111.063011a
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