Computations of Vibrational Infrared Frequencies of Selected Amines

reportActive / Technical Report | Accession Number: ADA218840 | Open PDF

Abstract:

We computed the infrared vibrational modes and frequencies of a group of four primary amines, four secondary amines, and three tertiary amines. The computations make use of the Gaussian 86 Program Package with the 3-21G basis set and the Hartree-Fock option. The agreement between the computed values and the available experimental data seems reasonable. Keywords Chlorosubstituted amines Tertiary amines.

Author(s):
Hameka, Hendrik F. ; Famini, George R. ; Jensen, James O. ; Newhouse, E. I.
Author Organization(s):
PENNSYLVANIA UNIV PHILADELPHIA
Descriptive Note:
Contract rept. Jan-Mar 1988
Supplementary Note:
DOI: 10.21236/ADA218840
Pagination:
0022

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
CRDEC-CR-041
Contract/Grant Number(s):
DAAL03-86-D-0001
Project Number(s):
1L162706A533, 1C464806D020
Monitor Series:
CR-041
 Subject Terms
Joint Capability Areas:
JCA_6.3.3_Spectrum Management; JCA_6_Net Centric; JCA_6.3_Net Management; JCA_1.2_Force Preparation; JCA_1_Force Support; JCA_1.2.3_Educating; JCA_5_Command and Control
Modernization Areas:
Quantum Science and Computing
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*AMINES, *MOLECULAR VIBRATION, EXPERIMENTAL DATA, COMPUTATIONS, HARTREE FOCK APPROXIMATION, INFRARED SPECTRA, CHLORINE, SUBSTITUTION REACTIONS, VIBRATIONAL SPECTRA, FREQUENCY, COMPUTER PROGRAMS, SECONDARY
Field(s)/Group(s):
Organic Chemistry, Physical Chemistry
Keyword(s):
PE62706A, PE64806A, AS533, AS020
Report Date:
1990 Jan 01