Density Functional Theory vibrational spectroscopy

During recent years the combination of matrix IR spectroscopy — using highly sensitive F1IK spectrometers — and the accurate calculation of vibrational data with ab initio or density functional theory (DFT) methods has... 

Yang GC, Ha T, Fan E et al (2010) Determination of the absolute configurations of synthetic daunorubicin analogues using vibrational circular dichroism spectroscopy and density functional theory. Chirality 22 734—743... 

Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory DFT method, vibrational electron energy loss spectroscopy EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies. 

P. Bering, Structure and vibrations of the phenol-ammonia cluster, J. Chem. Phys. 102, 9197-9204 (1995). (c) S. Tanabe, T. Ebata, M. Fujii, and N. Mikami, OH stretching vibrations of phenol-(H20) (n = 1-3) complexes observed by IR-UV double-resonance spectroscopy, Chem. Phys. Lett. 215, 347-352 (1993). (d) D. Michalska, W. Zierkiewicz, D. C. Bien ko, W. Wojciechowski, and T. Zeegers-Huyskens, Troublesome vibrations of aromatic molecules in second-order Moller-Plesset and density functional theory calculations infrared spectra of phenol and phenol-OD revisited, J. Phys. Chem. A 105, 8734-8739 (2001). 

APD = avalanche photodiode detector APS = advanced photon source DFT = density functional theory ESRF = European synchrotron radiation facility HOPE = high-density polyethylene IR = infrared INS = inelastic neutron scattering KED = kinetic energy distribution Mb = myoglobin NIS = nuclear inelastic scattering NRVS = nuclear resonance vibrational spectroscopy NRIXS = nuclear resonant inelastic X-ray scattering OEP = octaethylporphyrin sGC = soluble guanylate cyclase VDOS = vibrational density of states. 

Mitra D, Pehnenschikov V et al (2011) Dynamics of the [4Fe-4S] cluster in pyrococcus furiosus D14C ferredoxin via nuclear resonance vibrational and resonance Raman spectroscopies, force field simulations, and density functional theory calculations. Biochemistry 50 5220-5235... 

Femtosecond photoelectron spectroscopy was employed to study the excitation of trons-stilbene above the isomerization reaction barrier [82]. Apart from the contribution, evidence of a second electronic state was found on the basis of two different transients measured across the photoelectron spectrum. Time-dependent density functional theory calculations on So, Si, S2, and Do, tt ether with simulations of the electron energy distribution, supported the experimental findings for selective photoelectron energies of the So, Si,... electronic states. The photoelectron spectra of trans-stilbene following the excitation with 266 nm laser pulses consisting of a pronounced three-peak structure were subjected to a substantia] broadening, due to the large number of closely spaced vibrational states involved in the excitation scheme. 

Wong J, Angell CA (1976) Glass Stracture by Spectroscopy. Marcel Dekker Inc, New York NY, 864pp Wong MW (1996) Vibrational frequency prediction using density functional theory. Chem Phys Lett 256 391-399... 

Wu, D.Y., Ren, B., Xu, X. et al. (2003) Periodic trends in the bonding and vibrational couphng pyridine interacting with transition metals and noble metals studied by surface-enhanced Raman spectroscopy and density-functional theory. The Journal of Physical Chemistry, 119, 1701-1709. 

Berg, R.W., Riisager, A., Van Buu, O.N., Fehrmann, R., Harris, P, Tomaszowska, A.A. and Seddon, K.R., Crystal structure, vibrational spectroscopy and ab initio density functional theory calculations on the ionic liquid forming 1,1,3,3-tetramethylguanidinium... 

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