geoscience.net logo
+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile


, : Vibrational spectroscopic and DFT calculation studies of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 138: 252-263

The vibrational spectra of 2-amino-7-bromo-5-oxo-[1]benzopyrano [2,3-b]pyridine-3 carbonitrile were recorded using fourier transform-infrared and fourier transform-Raman spectrometer. The optimized structural parameters, vibrational frequencies, Mulliken atomic charge distribution, frontier molecular orbitals, thermodynamic properties, temperature dependence of thermodynamic parameters, first order hyperpolarizability and natural bond orbital calculations of the molecule were performed using the Gaussian 09 program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program. The calculated first order hyperpolarizability of ABOBPC molecule was obtained as 6.908×10(-30) issue, which was 10.5 times greater than urea. The nonlinear optical activity of the molecule was also confirmed by the frontier molecular orbitals and natural bond orbital analysis. The frontier molecular orbitals analysis shows that the lower energy gap of the molecule, which leads to the higher value of first order hyperpolarizability. The natural bond orbital analysis indicates that the nonlinear optical activity of the molecule arises due to the π→π(∗) transitions. The Mulliken atomic charge distribution confirms the presence of intramolecular charge transfer within the molecule. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. The values of thermo dynamic parameters were increasing with increasing temperature.

US$19.90

PMID: 25498822

DOI: 10.1016/j.saa.2014.11.029


Other references

Muralidhara-Rao, B.S.radhi, U.; Shobha-Rani, N.P.abhakar, S.P.asad, G.; Ramanjaneyulu, G.; Vairamani, M., 2007: Identification and quantification of methyl nicotinate in rice (Oryza sativa L.) by gas chromatography-mass spectrometry. During the course of analysis of popular rice varieties cultivated in India towards identification of their aroma compounds, methyl nicotinate (MN), a medicinal and flavour additive compound, was identified for the first time in rice samples. A si...

Koch, M.; Jenkins, H.; Gaedke, H., 1988: Risk factors of ovarian cancer of epithelial origin: a case control study. Possible risk factors for ovarian cancer of epithelial origin were tested in a case control study consisting of personal interviews with 200 patients and 211 age-matched controls. Some lifestyle factors such as urban versus rural residence show di...

Beleau, M.H., 1998: The role of the pharmaceutical industry in drug development and approval. Veterinary and Human Toxicology 40 Suppl 2: 17-19

Li, Z.; Zhang, Y.; Bao, W.; Jiang, C., 2015: Insufficiency of peripheral blood as a substitute tissue for detecting EGFR mutations in lung cancer: a meta-analysis. The detection of epidermal growth factor receptor (EGFR) mutations in non-small cell lung cancer tissues is necessary for effective treatment with EGFR tyrosine kinase inhibitors. However, tumor tissues may not be available in all situations. Stud...

Dickenson, M., 1975: Nurses and their unions. Lamp 32(4): 11-13

Bayhan H.; Ozturk E.; Hulagu G.; Ozguven M.A., 1990: H alpha anp levels in different functional status of thyroid gland. European Journal of Nuclear Medicine 16(7): 489

Szabo, G.C.; Winkler, S.R., 1995: Withdrawal of glucocorticoid therapy in neurosurgical patients. Surgical Neurology 44(5): 498-498

Mehrotra, A.; Huskamp, H.A.; Souza, J.; Uscher-Pines, L.; Rose, S.; Landon, B.E.; Jena, A.B.; Busch, A.B., 2017: Rapid Growth In Mental Health Telemedicine Use Among Rural Medicare Beneficiaries, Wide Variation Across States. Congress and many state legislatures are considering expanding access to telemedicine. To inform this debate, we analyzed Medicare fee-for-service claims for the period 2004-14 to understand trends in and recent use of telemedicine for mental heal...

Chan, C.W.; Chetnani, B.; Mondragón, A., 2014: Structure and function of the T-loop structural motif in noncoding RNAs. The T-loop is a frequently occurring five-nucleotide motif found in the structure of noncoding RNAs where it is commonly assumed to play an important role in stabilizing the tertiary RNA structure by facilitating long-range interactions between di...

Perera, N.R., 1988: The role of the laboratory in the development of scientific medicine. Ceylon Medical Journal 33(3): 85-95