The effect of grid quality and weight derivatives in density functional calculations of harmonic vibrational frequencies

2003 ◽  
Vol 119 (24) ◽  
pp. 12763-12768 ◽  
Author(s):  
Massimo Malagoli ◽  
Jon Baker
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Vibrational Frequencies

Temperature Dynamics for Low-Frequency Raman Spectra of Progesterone, 17α-Hydroxyprogesterone and Cortisone

2010 ◽  
Vol 5 (4) ◽  
pp. 168-172
Author(s):  
Оlga P. Cherkasova ◽  
Vladimir A. Volodin ◽  
Valentina A. Minaeva ◽  
Boris F. Minaev ◽  
Gleb V. Baryshnikov
Keyword(s):  
Raman Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Low Frequency ◽  
Vibrational Frequencies ◽  
Frequency Region ◽  
Spectral Features ◽  
Temperature Dynamics

The Raman spectra of progesterone, 17α-hydroxyprogesterone and cortisone in the low-frequency region are studied. Several intense spectral features demonstrate clear temperature dynamics in the range of 83 K. Assignment of vibrational frequencies is performed with the use of density functional calculations at the B3LYP/6-31G(d,p) level. The observed spectral features are assigned to vibrations of the whole skeleton including substituents at the С 17 atom

DFT STUDY OF SOME TRIVALENT d- AND f-BLOCK METAL ION COMPLEXES OF ALLOXAN

2013 ◽  
Vol 12 (06) ◽  
pp. 1350052
Author(s):  
RITA KAKKAR ◽  
MAMTA BHANDARI ◽  
RITU GABA
Keyword(s):  
Density Functional Calculations ◽  
Metal Ion ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Dft Study ◽  
Bidentate Ligands ◽  
Metal Ion Complexes ◽  
Alloxan Monohydrate ◽  
Trigonal Prismatic

Density functional calculations have been employed to elucidate the structures of some six coordinated complexes of alloxan monohydrate with some d- and f-block metals. Alloxan monohydrate may exist in the mono-ionized or di-ionized form in its complexes, and both states were investigated. It is found that when the metal ion is coordinated to three bidentate ligands, the structures are nearly trigonal prismatic, but replacement of a bidendate ligand by two monovalent ligands changes the geometry to deformed octahedral. The metal-alloxanate bonding is largely ionic for the lanthanoids. The calculated vibrational frequencies are in agreement with the experimentally determined ones.

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