Structures of [(CO2)n(H2O) m]- (n=1-4, m=1,2) cluster anions. I. Infrared photodissociation spectroscopy
Use this link to cite this item : https://ir.lib.hiroshima-u.ac.jp/00014691
ID | 14691 |
file | |
creator |
Muraoka, Azusa
Nishi, Nobuyuki
Nagata, Takashi
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NDC |
Chemistry
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abstract | The infrared photodissociation spectra of [(CO2) n(H2O)m]- (n=1-4, m=1, 2) are measured in the 3000-3800 cm-1 range. The [(CO2) n(H2O)1]- spectra are characterized by a sharp band around 3570 cm-1 except for n=1; [(CO 2)1(H2O)1]- does not photodissociate in the spectral range studied. The [(CO2) n(H2O)2]- (n=1, 2) species have similar spectral features with a broadband at ≈3340 cm-1. A drastic change in the spectral features is observed for [(CO2) 3(H2O)2]-, where sharp bands appear at 3224, 3321, 3364, 3438, and 3572 cm-1. Ab initio calculations are performed at the MP2/6-311++G** level to provide structural information such as optimized structures, stabilization energies, and vibrational frequencies of the [(CO2)n(H 2O)m]- species. Comparison between the experimental and theoretical results reveals rather size- and composition-specific hydration manner in [(CO2)n(H 2O)m]-: (1) the incorporated H2O is bonded to either CO2- or C2O4- through two equivalent OH⋯O hydrogen bonds to form a ring structure in [(CO2)n(H2O)1] -; (2) two H2O molecules are independently bound to the O atoms of CO2- in [(CO2)n(H 2O)2]- (n=1, 2); (3) a cyclic structure composed of CO2- and two H2O molecules is formed in [(CO2)3(H2O)2] -.
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journal title |
Journal of Chemical Physics
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volume | Volume 122
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issue | Issue 9
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start page | 1
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end page | 7
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date of issued | 2005
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publisher | American Institute of Physics
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issn | 0021-9606
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publisher doi | |
language |
eng
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nii type |
Journal Article
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HU type |
Journal Articles
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DCMI type | text
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format | application/pdf
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text version | publisher
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rights | Copyright (c) 2006 American Institute of Physics
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relation is version of URL | http://dx.doi.org/10.1063/1.1850896
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department |
Graduate School of Science
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