Synthesis, molecular structure, hydrogen-bonding, NBO and chemical reactivity analysis of a novel 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane: A combined experimental and theoretical (DFT and QTAIM) approach.
Singh RN, Kumar A, Tiwari RK, Rawat P.SourceDepartment of Chemistry, University of Lucknow, Lucknow 226 007, UP, India. Electronic address: rnsvk.chemistry@gmail.com.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Sep;113:378-85. doi: 10.1016/j.saa.2013.04.121. Epub 2013 May 15.
The spectroscopic analysis of a newly synthesized 1,9-bis(2-cyano-2-ethoxycarbonylvinyl)-5-(4-hydroxyphenyl)-dipyrromethane (3) has been carried out using (1)H NMR, UV-Visible, FT-IR and Mass spectroscopic techniques. All the quantum chemical calculations have been carried out using DFT level of the
Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations.
Joshi BD, Srivastava A, Honorato SB, Tandon P, Pessoa OD, Fechine PB, Ayala AP.SourceDepartment of Physics, University of Lucknow, Lucknow 226 007, India; Department of Physics, Siddhanath Sc. Campus, Tribhuvan University, Nepal.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Sep;113:367-77. doi: 10.1016/j.saa.2013.05.018. Epub 2013 May 20.
Oncocalyxone A (C17H18O5) is the major secondary metabolite isolated from ethanol extract from the heartwood of Auxemma oncocalyx Taub popularly known as "pau branco". Oncocalyxone A (Onco A) has many pharmaceutical uses such as: antitumor, analgesic, antioxidant and causative of inhibition of plate
Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory.
Gunasekaran S, Rajalakshmi K, Kumaresan S.SourcePG & Research Department of Physics, Pachaiyappa's College, Chennai 600 030, India.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.Spectrochim Acta A Mol Biomol Spectrosc.2013 Aug;112:351-63. doi: 10.1016/j.saa.2013.04.074. Epub 2013 Apr 25.
The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400cm(-1) and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic
Molecular orbital calculations demonstrate that at the transition state for the addition of methanol to norbornanones, 1a–d, the bond between the methanol oxy ... 15 Y-D. Wu, J.A. Tucker, K.N. Houk J. Am. Chem. Soc., 113 (1991 ...
General Organic Chemistry - Hyperconjugative effect Hyperconjugative effect (1) When a H-C bond is attached to an unsaturated system such as double bond or a benzene ring, the sigma ( σ ) electrons of the H ...