Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
Abstract This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations.
Main Authors: | , , , , , |
---|---|
Format: | Digital revista |
Language: | English |
Published: |
Universidad Nacional de Colombia
2018
|
Online Access: | http://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0012-73532018000200064 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
id |
oai:scielo:S0012-73532018000200064 |
---|---|
record_format |
ojs |
spelling |
oai:scielo:S0012-735320180002000642018-10-24Verification of the vibrational theoretical assignment of the DADP using isotopic labellingEspinosa-Fuentes,EduardoMeza-Fuentes,EdgardoColpas-Castillo,FredyCastro-Suarez,John R.Chiquillo-Correa,GilbertoMora,Malka diacetone diperoxide isotopomer Raman and infrared spectroscopy molecular vibration Abstract This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations.info:eu-repo/semantics/openAccessUniversidad Nacional de ColombiaDYNA v.85 n.205 20182018-06-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0012-73532018000200064en10.15446/dyna.v85n205.60221 |
institution |
SCIELO |
collection |
OJS |
country |
Colombia |
countrycode |
CO |
component |
Revista |
access |
En linea |
databasecode |
rev-scielo-co |
tag |
revista |
region |
America del Sur |
libraryname |
SciELO |
language |
English |
format |
Digital |
author |
Espinosa-Fuentes,Eduardo Meza-Fuentes,Edgardo Colpas-Castillo,Fredy Castro-Suarez,John R. Chiquillo-Correa,Gilberto Mora,Malka |
spellingShingle |
Espinosa-Fuentes,Eduardo Meza-Fuentes,Edgardo Colpas-Castillo,Fredy Castro-Suarez,John R. Chiquillo-Correa,Gilberto Mora,Malka Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
author_facet |
Espinosa-Fuentes,Eduardo Meza-Fuentes,Edgardo Colpas-Castillo,Fredy Castro-Suarez,John R. Chiquillo-Correa,Gilberto Mora,Malka |
author_sort |
Espinosa-Fuentes,Eduardo |
title |
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
title_short |
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
title_full |
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
title_fullStr |
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
title_full_unstemmed |
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling |
title_sort |
verification of the vibrational theoretical assignment of the dadp using isotopic labelling |
description |
Abstract This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2 isotopomers were synthesized from acetone labeled isotopically in the methyl and the carbonyl carbon atoms, respectively. The acetone and DADP-isotopomer compounds were characterized using Raman and infrared spectroscopy. Theoretical assignments were taken from previous studies on the potential energy distribution of a vibrational mode, which provide an approach to the internal coordinates related to each band. The selective isotopic labeling allowed us to approach to the dependence of each band, because the energy of a molecular vibration also depends on the reciprocal mass of the atoms involved. In general, the results showed that some bands assigned experimentally do not coincide with the theoretical assignments by quantum mechanical simulations. |
publisher |
Universidad Nacional de Colombia |
publishDate |
2018 |
url |
http://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0012-73532018000200064 |
work_keys_str_mv |
AT espinosafuenteseduardo verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling AT mezafuentesedgardo verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling AT colpascastillofredy verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling AT castrosuarezjohnr verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling AT chiquillocorreagilberto verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling AT moramalka verificationofthevibrationaltheoreticalassignmentofthedadpusingisotopiclabelling |
_version_ |
1755932704022462464 |