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Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles
3-Benzoyl-5-chlorouracil (3B5CU), a biologically active synthetic molecule, has been analysed at DFT/6-311+ + G(d,p) level and reported for the first time as a potential candidate for nonlinearExpand
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Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII)
Abstract Benzenesulfonamides incorporating cyanoacrylamide moieties with activity against tumour-associated human (h) isoforms hCA IX and XII (which are validated antitumor targets) were investigatedExpand
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Theoretical Raman and IR spectra of tegafur and comparison of molecular electrostatic potential surfaces, polarizability and hyerpolarizability of tegafur with 5-fluoro-uracil by density functional
The 5-fluoro-1-(tetrahydrofuran-2-yl) pyrimidine-2,4 (1H,3H)-dione, also known as tegafur, is an important component of Tegafur-uracil (UFUR), a chemotherapy drug used in the treatment of cancer. TheExpand
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Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations
Abstract 2,3-Dihydro-1H-indene also known as indan is a simple hydrocarbon petrochemical compound, whereas its derivative 1H-indene-1,3(2H)-dione is an anticoagulant which help prevent the bloodExpand
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The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of
Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 4-chloro-3,5-dinitrobenzoic acid (CDNBA) were carried out by using density functional (DFT/B3LYP)Expand
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Structural and spectroscopic characterization of a novel potential chemotherapeutic agent 3-(1-adamantyl)-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-4-methyl-1H-1,2,4-triazole-5(4H)-thione by
Abstract Quantum chemical calculations of energy, geometrical structure and vibrational wavenumbers of a novel functionalized triazoline-3-thione compound (a potential chemotherapeutic agent) withExpand
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Molecular structure and vibrational spectra of 2-formyl benzonitrile by density functional theory and ab initio Hartree–Fock calculations
This work deals with the vibrational spectroscopy of 2-formyl benzonitrile. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theoryExpand
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Experimental (FT-IR, FT-Raman, UV and NMR) and quantum chemical studies on molecular structure, spectroscopic analysis, NLO, NBO and reactivity descriptors of 3,5-Difluoroaniline.
Comprehensive investigation of geometrical and electronic structure in ground as well as the first excited state of 3,5-Difluoroaniline (C6H5NF2) was carried out. The experimentally observed spectralExpand
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Development of certain novel N-(2-(2-(2-oxoindolin-3-ylidene)hydrazinecarbonyl)phenyl)-benzamides and 3-(2-oxoindolin-3-ylideneamino)-2-substituted quinazolin-4(3H)-ones as CFM-1 analogs: design,
The reaction of N-(2-(hydrazinecarbonyl)aryl)benzamides 2a, b with indoline-2,3-diones 4ae in acidified ethanolic solution furnished the correspondingExpand
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