Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 141, Issue , 2015, Pages 71-79

  Fazl I Sattar, ^a   Ullah, Zakir ^a   Ata Ur Rahman, ^a   Rauf, Abdur ^a   Tariq, Muhammad ^a   Tahir, Asif Ali ^b   Ayub, Khurshid ^c,d   Ullah, Habib ^a,b  

^a UNIVERSITY OF PESHAWAR   (Pakistan)

^b UNIVERSITY OF EXETER   (United Kingdom)

^c Environment and Sustainability Institute ^*  (Pakistan)

^d KING FAISAL UNIVERSITY   (Saudi Arabia)

Author keywords

B3LYP 6 31G (d,p); BSSE; Density functional theory; Diospyrin; HOMO LUMO gap; UV vis

Indexed keywords

ALGORITHMS; CARBON DIOXIDE; CHEMICAL BONDS; DENSITY OF GASES; ELECTRONIC PROPERTIES; ENERGY GAP; IONIZATION OF GASES; IONIZATION POTENTIAL; MOLECULAR STRUCTURE; THERMODYNAMIC PROPERTIES;

B3LYP/6-31G; BSSE; DIOSPYRIN; HOMO-LUMO GAPS; UV-VIS;

DENSITY FUNCTIONAL THEORY;

DIOSPYRIN; GAS; NAPHTHOQUINONE; PLANT MEDICINAL PRODUCT;

ATMOSPHERE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRON; GAS; INFRARED SPECTROPHOTOMETRY; QUANTUM THEORY; STATIC ELECTRICITY; ULTRAVIOLET SPECTROPHOTOMETRY;

ATMOSPHERE; COMPUTER SIMULATION; ELECTRONS; GASES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NAPHTHOQUINONES; PHYTOCHEMICALS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTROPHOTOMETRY, ULTRAVIOLET; STATIC ELECTRICITY;

EID: 84922241216     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2015.01.022     Document Type: Article

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