We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Quantum chemical investigation of nitrotyrosine (3-nitro- l-tyrosine) and 8-nitroguanine.
- Authors
Erkoç, Şakir; Erkoç, Figen; Sepici-Dinçel, Aylin
- Abstract
The structural, vibrational and electronic properties of nitrotyrosine and 8-nitroguanine have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and density functional theory calculations. The geometry of the nitrotyrosine and 8-nitroguanine molecules have been optimized, the vibrational dynamics and the electronic properties calculated in their ground states in the gas phase.
- Subjects
NITROGUANIDINE; DENSITY functionals; TYROSINE; MOLECULAR orbitals; FUNCTIONAL analysis
- Publication
Amino Acids, 2010, Vol 38, Issue 1, p319
- ISSN
0939-4451
- Publication type
Article
- DOI
10.1007/s00726-009-0253-8