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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

FTIR and dispersive gas phase absolute infrared intensities of hydrocarbon fundamental bands

Full text
Author(s):
Duarte, Leonardo J. [1] ; Bruns, Roy E. [1]
Total Authors: 2
Affiliation:
[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY; v. 214, p. 1-6, MAY 5 2019.
Web of Science Citations: 0
Abstract

Newexperimental intensity results obtained by band integration fromthe PNNL (PacificNorthwest National Laboratory) spectral library are reported for 26 CH vibrations of methane, acetylene, ethylene, ethane, allene, propyne and cyclopropane. The PNNL intensity values range from 3.1 to 185.4 km mol(-1) and are in excellent agreement, rms difference of 3.1 km mol(-1), with earlier low resolution intensity results. QCISD/6-311++ G (3d, 3p) and QCISD/cc-pVTZ theoretical results are in good agreement with the PNNL intensity values with rms differences of 4.4 and 4.9 km mol(-1), respectively. Charge-charge transfer-dipolar polarizationmodel parameters at both quantum levels indicate that the charge transfer-dipolar polarization contributions to the intensities are much larger than those owing to the movements of static equilibrium charges on hydrogen for these vibrations except for the CH vibrations of acetylene that is known to contain very acidic hydrogen atoms. The main effect of the static chargemovement comes fromits interactionwith charge transfer-dipolar polarization owing to the relatively large parameter values of this dynamic electronic contribution. The sumof the charge transfer-dipolar polarization parameters with their interaction with the charge accurately describes the variations in the intensity values of these hydrocarbon vibrations. (C) 2019 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 18/08861-9 - Application of the QTAIM / CCTDP model and machine learning for the forecast of chemical reactivities
Grantee:Roy Edward Bruns
Support Opportunities: Regular Research Grants
FAPESP's process: 17/22741-3 - Using atomic multipoles and developing machine learning models to investigate transition states
Grantee:Leonardo José Duarte
Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
FAPESP's process: 09/09678-4 - A CCFDF/QTAIM model investigation of fundamental infrared intensity sum rules
Grantee:Roy Edward Bruns
Support Opportunities: Regular Research Grants