Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study
Gas phase quantum chemical calculations of linear, hydrogen bonded oligomers of carbonic acid have been carried out to examine the feasibility of such species to be the building blocks of crystalline carbonic acid. Infrared and Raman vibrational spectra have been calculated and are compared against...
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ftindianacasci:oai:repository.ias.ac.in:79860 2023-05-15T15:51:55+02:00 Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram 2012 http://repository.ias.ac.in/79860/ http://pubs.acs.org/doi/abs/10.1021/jp209715x unknown American Chemical Society Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram (2012) Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study The Journal of Physical Chemistry A . ISSN 1089-5639 QD Chemistry Article PeerReviewed 2012 ftindianacasci 2013-01-20T13:08:21Z Gas phase quantum chemical calculations of linear, hydrogen bonded oligomers of carbonic acid have been carried out to examine the feasibility of such species to be the building blocks of crystalline carbonic acid. Infrared and Raman vibrational spectra have been calculated and are compared against experimentally known spectra for two polymorphs of carbonic acid. The calculated anharmonic frequencies of the linear oligomer agree well with the experimental data for the centrosymmetric β-carbonic acid, rather than with that for the a polymorph. These calculations strongly suggest that β-carbonic acid should consist of one dimensional hydrogen bonded carbonic acid molecules in the anti-anti conformation. Article in Journal/Newspaper Carbonic acid Indian Academy of Sciences: Publication of Fellows |
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Indian Academy of Sciences: Publication of Fellows |
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ftindianacasci |
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unknown |
topic |
QD Chemistry |
spellingShingle |
QD Chemistry Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
topic_facet |
QD Chemistry |
description |
Gas phase quantum chemical calculations of linear, hydrogen bonded oligomers of carbonic acid have been carried out to examine the feasibility of such species to be the building blocks of crystalline carbonic acid. Infrared and Raman vibrational spectra have been calculated and are compared against experimentally known spectra for two polymorphs of carbonic acid. The calculated anharmonic frequencies of the linear oligomer agree well with the experimental data for the centrosymmetric β-carbonic acid, rather than with that for the a polymorph. These calculations strongly suggest that β-carbonic acid should consist of one dimensional hydrogen bonded carbonic acid molecules in the anti-anti conformation. |
format |
Article in Journal/Newspaper |
author |
Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram |
author_facet |
Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram |
author_sort |
Reddy, Sandeep K |
title |
Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
title_short |
Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
title_full |
Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
title_fullStr |
Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
title_full_unstemmed |
Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
title_sort |
vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study |
publisher |
American Chemical Society |
publishDate |
2012 |
url |
http://repository.ias.ac.in/79860/ http://pubs.acs.org/doi/abs/10.1021/jp209715x |
genre |
Carbonic acid |
genre_facet |
Carbonic acid |
op_relation |
Reddy, Sandeep K Kulkarni, Chidambar H Balasubramanian, Sundaram (2012) Vibrational spectra of linear oligomers of carbonic acid: a quantum chemical study The Journal of Physical Chemistry A . ISSN 1089-5639 |
_version_ |
1766387295115542528 |