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Vibrational corrections to geometry and nuclear shielding constants of cytosine
Author(s) -
Cybulski Sławomir M.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22868
Subject(s) - electromagnetic shielding , chemistry , bond length , hydrogen bond , dihedral angle , basis set , cytosine , proton , molecular geometry , computational chemistry , crystallography , atomic physics , molecular physics , molecule , dna , physics , density functional theory , quantum mechanics , crystal structure , organic chemistry , biochemistry
Vibrational corrections to geometry of cytosine were evaluated at several different levels of theory and for several basis sets. The effects of these corrections on bond lengths involving hydrogen atoms as well as bond and dihedral angles involving the amine group were found to be more significant than correlation and basis set effects. A comparison with the bond lengths of C–H and N–H bonds involving cytosine in double stranded DNA structures that were deposited in Nucleic Acid Database showed that the length of both types of bonds in vast majority of structures is underestimated. In addition, the influence of vibrational effects on the shielding constants of all atoms was analyzed. It was found that vibrational averaging lowered the values of shielding constants of all atoms. Particularly, large vibrational corrections were found for nitrogen and oxygen nuclei, but proton shielding was not found to be significantly affected. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011