Spectroscopic (FT-IR, FT-Raman and NMR) and NBO analysis of 3, 4-dimethylanisole by density functional method

Combined experimental and theoretical studies have been conducted on the molecular structure and vibrational, spectra of 3, 4-dimethyl anisole (DMA). The FT-IR and FT-Raman spectra of DMA have been recorded in the solid phase. The molecular geometry and vibrational frequencies of DMA in the ground state have been calculated by using the ab-initio Hartree-Fock (HF) and density functional methods (B3LYP) invoking 6-31+G (d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DMA with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled HF approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamental is very small. The thermodynamic functions and atomic change of the title compound has also been performed at HF/B3LYP/6-31+G(d,p) level of theories. A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of DMA has also been reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. The thermodynamic function of the title compound has also been performed at HF/6-31+G (d,p) and B3LYP/6-31+G (d,p) level of theories. Natural bond orbital analysis has been carried out to explain the change transfer or delocalization of change due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted

A report of False Tibetan Cupid Tongeia pseudozuthus Huang, 2001 (Lepidoptera: Lycaenidae) from the Upper Dibang Valley, Arunachal Pradesh - An addition to the Indian butterfly fauna

We report the occurence of false Tibetan cupid Tongeia pseudozuthus Huang, 2001 from India based on two records from Dibang Valley, Arunachal Pradesh

Sighting of Branded Yeoman Algia fasciata fasciata (Felder & Felder, 1860) (Lepidoptera: Nymphalidae: Heliconiinae) in Jaintia and Cachar Hills, northeastern India

We report Branded Yeoman (Algia fasciata fasciata) from the Jaintia Hills of Meghalaya and Barail Hills of Assam in India which represents a significant range extension from its known distribution across South and South East Asia including Andaman Islands. We consolidate other record of the species posted on social media website and personal communications to update the current extent and status of the species in India. </div

Sighting of Branded Yeoman Algia fasciata fasciata (Felder & Felder, 1860) (Lepidoptera: Nymphalidae: Heliconiinae) in Jaintia and Cachar Hills, northeastern India

We report Branded Yeoman (Algia fasciata fasciata) from the Jaintia Hills of Meghalaya and Barail Hills of Assam in India which represents a significant range extension from its known distribution across South and South East Asia including Andaman Islands. We consolidate other record of the species posted on social media website and personal communications to update the current extent and status of the species in India. </div

Spectroscopic (FT-IR, FT-Raman and NMR) and NBO analysis of 3, 4-dimethylanisole by density functional method

236-249Combined experimental and theoretical studies have been conducted on the molecular structure and vibrational, spectra of 3, 4-dimethyl anisole (DMA). The FT-IR and FT-Raman spectra of DMA have been recorded in the solid phase. The molecular geometry and vibrational frequencies of DMA in the ground state have been calculated by using the ab-initio Hartree-Fock (HF) and density functional methods (B3LYP) invoking 6-31+G (d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DMA with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled HF approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamental is very small. The thermodynamic functions and atomic change of the title compound has also been performed at HF/B3LYP/6-31+G(d,p) level of theories. A detailed interpretation of the FT-IR, FT-Raman, NMR spectra of DMA has also been reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. The thermodynamic function of the title compound has also been performed at HF/6-31+G (d,p) and B3LYP/6-31+G (d,p) level of theories. Natural bond orbital analysis has been carried out to explain the change transfer or delocalization of change due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted

Structural ensembles reveal intrinsic disorder for the multi-stimuli responsive bio-mimetic protein Rec1-resilin

No thumbnai

Optical, Fluorescence with quantum analysis of hydrazine (1, 3-Dinitro Phenyl) by DFT and Ab initio approach

Experimental and computational study of molecular structure, vibrational and UV-spectral analysis of Hydrazine (1, 3-Dinitrophenyl) (HDP) derivatives. The crystal was grown by slow cooling method and the crystalline perfection of single crystals was evaluated by high resolution X-ray diffractometry (HRXRD) using a multicrystal X-ray diffractometer. Fluorescence, FT-IR and FT-Raman spectra of HDP crystal were recorded. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) followed by scaled quantum force field methodology (SQMFF). NMR studies have confirmed respectively the crystal structure and functional groups of the grown crystal. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated MESP, UV, HOMO-LUMO energies show that charge transfer done within the molecule. And various thermodynamic parameters are studied. Fukui determines the local reactive site of electrophilic, nucleophilic, descriptor. (C) 2017 Elsevier B.V. All rights reserved

Medicinal Plant Using Ground State Stabilization of Natural Antioxidant Curcumin by Keto-Enol Tautomerisation

Abstract Curcumin is a medicinal agent that exhibits anti-cancer properties and bioactive pigment in Turmeric has a huge therapeutic value. It has a keto-enol moiety that gives rise to many of its chemical properties. A recent study has shown that keto-enol tautomerisation at this moiety is implicated the effect of curcumin. The tautomerisation of curcumin in methanol, acetone and acetonitrile are used in nuclear magnetic resonance (1H, 13C) spectroscopy. It was characterized using UV, IR and Raman spectral values. The molecular electrostatic potential surface of the Curcumin has been visualized in electropositive potential in the region of the CH3+ group and most electronegative potential in the two oxygen atom has very strong binding group. In the following, the modality of structural and thermo dynamical parameters, electrophilicity (ω), chemical potential (μ), chemical hardness (η) and electronic charge transfer confirms the local reactivity. The rate constant of tautomerisation of curcumin shows strong temperature dependence. Molecular electrostatic potential and Temperature dependence of various thermodynamic properties like $$\left( {{\hbox{C}}_{\rm{p,m}}^{0},\;{\hbox{S}}_{\rm{m}}^{0},\;{\hbox{and}}\;{\hbox{H}}_{\rm{m}}^{0} } \right)$$ Cp,m0,Sm0,andHm0 is increase with increase in temperature for monomer and dimer of various electrical fields