Density functional theory and phytochemical study of Pistagremic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 118, Issue , 2014, Pages 210-214

  Ullah, Habib ^a   Rauf, Abdur ^a   Ullah, Zakir ^a   Fazl I Sattar, ^a   Anwar, Muhammad ^a   Shah, Anwar Ul Haq Ali ^a   Uddin, Ghias ^a   Ayub, Khurshid ^b,c  

^a UNIVERSITY OF PESHAWAR   (Pakistan)

^b Tobe Camp University Road Abbottabad   (Pakistan)

^c KING FAISAL UNIVERSITY   (Saudi Arabia)

Author keywords

B3LYP 6 31G (d, p); Density functional theory; HOMO LUMO; I.R; Pistagremic acid; TD DFT

Indexed keywords

B3LYP/6-31G; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO; INTERMOLECULAR INTERACTIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; SPECTROSCOPIC PROPERTY; TD-DFT; X RAY CRYSTAL STRUCTURES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; GEOMETRY; HYDROGEN BONDS; IONIZATION POTENTIAL; MOLECULAR STRUCTURE;

COMPUTER SIMULATION;

PISTAGREMIC ACID; PLANT MEDICINAL PRODUCT; TRITERPENE;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; INFRARED SPECTROSCOPY; QUANTUM THEORY; ULTRAVIOLET SPECTROPHOTOMETRY; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHYTOCHEMICALS; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; TRITERPENES;

EID: 84883888227     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.08.099     Document Type: Article

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