Density functional theory study of N-H...O, O-H...O and C-H...O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine.
Hydrogen-bonding effects in the crystalline structure of N-acetyl-valine, NAV, were studied using the (14)N and (2)H quadrupole coupling tensors via density functional theory. The calculations were carried out at the B3LYP level with the 6-311++G(d,p) and 6-311+G(d) basis sets. The theoretical quadrupole coupling components and their relative orientation in the molecular frame axes at the nitrogen site are compared to experimental values. This nucleus is involved in a rather strong intermolecular O=CNH...O=CNH hydrogen bond, r(N-H...O(1))=2.04 A and angleN-H...O(1)=171.53 degrees. A reasonably good agreement between the experimentally obtained (2)H quadrupole coupling tensors and the B3LYP/6-311++G(d,p) calculations is achievable only in molecular model where a complete hydrogen-bonding network is considered.
Department of Chemistry, Tarbiat Modares University, P.O. Box: 14115-175, Tehran, Iran.
Mehdi D
MD
Esrafili
Hadi
H
Behzadi
Nasser L
NL
Hadipour
D002250:Carbon Radioisotopes / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D014633:Valine / Q000031:analogs & derivatives* / Q000737:chemistry
D002250:Carbon Radioisotopes; D003903:Deuterium; D014633:Valine; C055589:N-acetylvaline