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 first principle calculations

Journal of Molecular Structure

Volumn 1022, Issue , 2012, Pages 49-60

  El Emam, Ali A ^a   Al Tamimi, Abdul Malek S ^a   Al Rashood, Khalid A ^a   Misra, Hriday N ^b   Narayan, Vijay ^b   Prasad, Onkar ^b   Sinha, Leena ^b  

^a KING SAUD UNIVERSITY   (Saudi Arabia)

^b UNIVERSITY OF LUCKNOW   (India)

Author keywords

Frontier orbital energy gap; Hyperpolarizability; Molecular electrostatic potential map; Vibrational analysis

Indexed keywords

CHEMOTHERAPEUTIC AGENTS; DFT METHOD; FIRST PRINCIPLE CALCULATIONS; FRONTIER ORBITAL ENERGIES; FUNCTIONALIZED; GEOMETRICAL STRUCTURE; HYPER-POLARIZABILITY; INFRARED AND RAMAN SPECTRA; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR PROPERTIES; NORMAL MODES; POLARIZABILITIES; POTENTIAL ENERGY DISTRIBUTION; QUANTUM CHEMICAL CALCULATIONS; SPECTROSCOPIC CHARACTERIZATION; TITLE COMPOUNDS; VIBRATIONAL ANALYSIS; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS;

MOLECULAR INTERACTIONS; QUANTUM CHEMISTRY;

NITROGEN COMPOUNDS;

EID: 84864219012     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.04.074     Document Type: Article

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