Now showing items 1-10 of 11
A vibrational spectroscopic investigation on benzocaine molecule
(ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2008-11-20)
The stable conformers of free benzocaine molecule in electronic ground state were searched by means of successive single point energy calculations carried out at B3LYP/3-21G level of theory. The obtained calculation results ...
A Conformational Analysis and Vibrational Spectroscopic Investigation on 1,2-bis(o-carboxyphenoxy) Ethane Molecule
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2012-01)
The minima on the potential energy surface of 1,2-bis(o-carboxyphenoxy)ethane (CPE) molecule in its electronic ground state were searched by a molecular dynamics simulation performed with MM2 force field. For each of the ...
An Infrared and Raman Spectroscopic Study of Td type 4 4 bipyridylcadmium II Tetracyanometallate Benzene 1 2 Clathrates
(Kluwer Academic Publishers, 1994-09)
Two new benzene clathrates of the form Cd(4,4′-bipyridyl)M(CN)4 · 2C6H6, (M=Cd or Hg) have been prepared in powder form. Their spectral data were compared with those of the corresponding host complexes and found to be ...
An Infrared and Raman Spectroscopic Study of Pyrazine Cadmium II Tetracyanometalate II Benzene 1 1 Clathrates
(Kluwer Academic Publishers, 1991-01)
Two new benzene clathrates of the form Cd(Pyrazine)M(CN)4⁗C6H6, where M = Cd or Hg, have been prepared and their infrared and Raman spectra are reported.
The FT IR and Raman Spectroscopic studies of Some Liquid Crystals
(Taylor and Francis Online, 1993)
Room temperature FT-IR and Raman spectra of some lyotropic liquid crystals in anionic and cationic mesophases composed of sodium dodecylsulphate/ orthophosphoric acid monodecyl ester/H2O and decylammonium chloride/ ...
The FT IR and laser Raman Spectral Investigation of 4 4 Bipyridily Transition Metal II Tetracyanonickelate Clathrates
(Kluwer Academic Publishers, 1996-03)
The FT-IR and Raman spectra are reported of M(4,4′-bipyridyl)Ni(CN)4·nG (where M = Mn, Fe, Co, Cu or Zn and G = benzene or aniline;n = 0–2) clathrates. The host structure consists of a three-dimensional rigid lattice formed ...
Vibrational spectroscopic studies of three dimensional host lattices formed by pyrazine bridges between tetracyanonickelate layers
(Kluwer Academic Publishers, 1990-12)
Three dimensional host lattices have been developed by forming bridges with bidentate pyrazine molecules between adjacent tetracyanonickelate polymeric layers of Ni(II) or Cd(II). The Fourier-transform IR and Raman spectra ...
An Infrared and Raman Spectroscopic Investigation of Copper II Tetracyanonickelate Complexes ofalpha beta and gamma picoline
(Kluwer Academic Publishers, 1986-09)
Copper(II) dipicoline tetracyanonickelate complexes, CuL2Ni(CN)4 (L=α,β- orγ-picoline), have been prepared for the first time and their infrared and Raman spectra are reported. Their structure consists of polymeric layers ...
An Experimental And Theoretical Vibrational Spectroscopic Study On Niflumic Acid, A Non-Steroidal Anti-İnflammatory Drug
(Elsevier Science Bv, Po Box 211, 1000 Ae Amsterdam, Netherlands, 2010-07-20)
The theoretically possible stable conformers of niflumic acid (NFA) molecule in electronic ground state were investigated by means of potential energy surface scan and thermochemistry calculations carried out at room ...
DFT And MP2 Based Quantum Mechanical Calculations And A Theoretical Vibrational Spectroscopic Investigation On Roscovitine, A Potential Drug To Treat Cancers
(Wiley-Blackwell, 111 River St, Hoboken 07030-5774, NJ USA, 2011-04)
Theoretically possible stable conformers of free roscovitine molecule in its electronic ground state were searched by means of molecular dynamics and energy minimization calculations performed using the MM2 force field. ...