Quantum chemical DFT study of 4-azatricyclo [5.2.2.02,6] undecane-3,5,8-trione

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 5, 2010, Pages 1559-1565

  Panicker, C Yohannan ^a   Varghese, Hema Tresa ^b   Pillai, K Madhusoodanan ^c   Mary, Y Sheena ^c   Raju, K ^c   Manojkumar, T K ^d   Bielenica, Anna ^e   Van Alsenoy, Christian ^f  

^a TKM COLLEGE OF ARTS AND SCIENCE   (India)

^b FATIMA MATA NATIONAL COLLEGE   (India)

^c DEPARTMENT OF CHEMISTRY   (India)

^d INDIAN INSTITUTE OF INFORMATION TECHNOLOGY AND MANAGEMENT KERALA   (India)

^e MEDICAL UNIVERSITY OF WARSAW   (Poland)

^f UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

Azatricyclo; DFT calculations; Hyperpolarizability; IR; PED; Raman

Indexed keywords

DFT CALCULATION; DFT STUDY; FIRST HYPERPOLARIZABILITIES; GAUSSIAN03; GEOMETRICAL PARAMETERS; HYPER-POLARIZABILITY; INFRARED INTENSITY; INFRARED SPECTRUM; NORMAL MODES; POTENTIAL ENERGY DISTRIBUTION; QUANTUM CHEMICAL; RAMAN ACTIVITIES; RAMAN AND INFRARED SPECTRA; RED SHIFT; VIBRATIONAL WAVENUMBERS; WAVE NUMBERS;

NONLINEAR OPTICS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

INFRARED SPECTROSCOPY;

4 AZATRICYCLO(5.2.2.0(2,6))UNDECANE 3,5,8 TRIONE; 4-AZATRICYCLO(5.2.2.0(2,6))UNDECANE-3,5,8-TRIONE; ALKANE; FUSED HETEROCYCLIC RINGS; UNDECANE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

ALKANES; HETEROCYCLIC COMPOUNDS, 3-RING; MODELS, CHEMICAL; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 77949912881     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.02.017     Document Type: Article

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