Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation

Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation

The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from satisfactory to excellent. In addition, the G3(...

Full description

Bibliographic Details
Main Authors: HO-ON HO, WAI-KEE LI
Format: Article
Language:English
Published: Serbian Chemical Society 2005-04-01
Series:Journal of the Serbian Chemical Society
Subjects:
hexamethylenetetramine ab initio calculations
heats of formation
Gaussian-3 calculations
Online Access:http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-12.pdf
id doaj-e709a095d30542f5b9a9de258246cfad
record_format Article
spelling doaj-e709a095d30542f5b9a9de258246cfad2020-11-25T02:28:08ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51392005-04-01704661668Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigationHO-ON HOWAI-KEE LIThe ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from satisfactory to excellent. In addition, the G3(MP2) heat of formation at 298 K for HMT is in excellent accord with experimental results. Hence, the calculated heats of formation for the other 14 cage systems should be reliable estimates.http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-12.pdfhexamethylenetetramine ab initio calculationsheats of formationGaussian-3 calculations
collection DOAJ
language English
format Article
sources DOAJ
author HO-ON HO
WAI-KEE LI
spellingShingle HO-ON HO
WAI-KEE LI
Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
Journal of the Serbian Chemical Society
hexamethylenetetramine ab initio calculations
heats of formation
Gaussian-3 calculations
author_facet HO-ON HO
WAI-KEE LI
author_sort HO-ON HO
title Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
title_short Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
title_full Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
title_fullStr Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
title_full_unstemmed Energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: An ab initio G3(MP2) investigation
title_sort energetics and bonding study of hexamethylenetetramine and fourteen related cage molecules: an ab initio g3(mp2) investigation
publisher Serbian Chemical Society
series Journal of the Serbian Chemical Society
issn 0352-5139
publishDate 2005-04-01
description The ab initio G3(MP2)method has been applied to hexamethylenetetramine (HMT) and fourteen related cage systems. The agreement between the calculated and experimental molecular dimensions, which are available for five of the 15 cage species, ranges from satisfactory to excellent. In addition, the G3(MP2) heat of formation at 298 K for HMT is in excellent accord with experimental results. Hence, the calculated heats of formation for the other 14 cage systems should be reliable estimates.
topic hexamethylenetetramine ab initio calculations
heats of formation
Gaussian-3 calculations
url http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-12.pdf
work_keys_str_mv AT hoonho energeticsandbondingstudyofhexamethylenetetramineandfourteenrelatedcagemoleculesanabinitiog3mp2investigation
AT waikeeli energeticsandbondingstudyofhexamethylenetetramineandfourteenrelatedcagemoleculesanabinitiog3mp2investigation
_version_ 1724840091921154048

Similar Items