TY - JOUR
T1 - Protonation effect on C-N bond length of alkylamines studied by molecular orbital calculations
AU - Ishida, Hiroyuki
N1 - Funding Information:
We are grateful to Prof. H. Tanaka, Okayama University, for his help in carrying out the MO calculations. This work was supported by Grant-in-Aid for Scientific Research (B) (No. 10440208) from the Ministry of Education, Science, Sports and Culture, Japan.
PY - 2000
Y1 - 2000
N2 - Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2, (CH3)2NH, (CH3)3N, CH3CH2NH2, (CH3)2CHNH2, (CH3)3CNH2), their protonated cations (CH3NH3+, (CH3)2NH2+, (CH3)3NH+, CH3CH2NH3+, (CH3)3CHNH3+, (CH3)3CNH3+), and (CH3)4N+ using the Hartree-Fock, second-order Møller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 - 0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2, and (CH3)3CNH2 by ca. 0.01 Å.
AB - Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2, (CH3)2NH, (CH3)3N, CH3CH2NH2, (CH3)2CHNH2, (CH3)3CNH2), their protonated cations (CH3NH3+, (CH3)2NH2+, (CH3)3NH+, CH3CH2NH3+, (CH3)3CHNH3+, (CH3)3CNH3+), and (CH3)4N+ using the Hartree-Fock, second-order Møller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 - 0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2, and (CH3)3CNH2 by ca. 0.01 Å.
KW - Amine
KW - DFT
KW - HF
KW - Protonation
UR - http://www.scopus.com/inward/record.url?scp=0040218420&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0040218420&partnerID=8YFLogxK
U2 - 10.1515/zna-2000-9-1005
DO - 10.1515/zna-2000-9-1005
M3 - Article
AN - SCOPUS:0040218420
SN - 0932-0784
VL - 55
SP - 769
EP - 771
JO - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
JF - Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences
IS - 9-10
ER -