Quantum Chemical Studies of Carbazochrome Molecule

Abstract

Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl sulfoxide, water) phases, energy Parameters such as the lowest empty molecular orbital (ELUMO), the highest energy filled molecular orbital (EHOMO), the energy difference between ELUMO and EHOMO, hardness, softness, electrophilicity index, chemical potential, electrofugality and nucleofugality were calculated and its effect on carbazochrome molecule has been investigated. In this study, the stabilization energy and hybridization of carbazochrome optimized by using DFT with B3LYP/6-311G(d, p) level in gas phase solvent phase, using natural bond orbital theory as integrated with NBO 3.1 were studied. Quantum mechanical calculations by using time-dependent DFT at B3LYP level 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets were performed to obtain some valuable information about the UV spectrum of the carbazochrome molecule in gas and solvent medium (ethanol, N, Ndimethylformamide, N, N-dimethylsulfoxide, water) and compared with experimental values. Based on Gaussian's output data, on the basis of vibration analysis and statistical thermodynamics, standard thermodynamicfunctions of the carbazochrome molecule at different temperatures (200oC-1000oC): thermodynamic properties such as heat capacity entropy, enthalpy, Gibbs free energy were calculated and the effect of base sets and solvent on these properties was investigated.