Jitendra Pathak, V. Narayan, L. Sinha
2012
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0
Influential Citations
3
Citations
Journal
Journal of Atomic and Molecular Sciences
Abstract
phenyl-1H-indene-1,3(2H)-dione is an anticoagulant and functions as a Vita- min 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 perpendic- ular 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, polariz- ability, MESP potential surface have also been calculated and compared with the parent molecule.