Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether
Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuter...
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| Veröffentlicht in: | The Journal of chemical physics 2015-11, Vol.143 (20), p.204302-204302 |
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| creator | Boda, Łukasz Boczar, Marek Gług, Maciej Wójcik, Marek J |
| description | Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl-H and Cl-D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl-H and Cl-D stretching bands were performed and the results were compared with experimental spectra. |
| doi_str_mv | 10.1063/1.4935805 |
| format | Article |
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Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl-H and Cl-D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl-H and Cl-D stretching bands were performed and the results were compared with experimental spectra.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4935805</identifier><identifier>PMID: 26627954</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>ABSORPTION SPECTRA ; ABSORPTION SPECTROSCOPY ; Anharmonicity ; Banded structure ; CHEMICAL BONDS ; CHLORINE COMPLEXES ; COMPARATIVE EVALUATIONS ; Computer simulation ; Couplings ; DENSITY FUNCTIONAL METHOD ; Density functional theory ; Deuteration ; Dimethyl ether ; EQUILIBRIUM ; Equilibrium methods ; FINE STRUCTURE ; HYDROGEN ; Hydrogen bonds ; INFRARED SPECTRA ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; Iridium ; Isotope effect ; METHYL ETHER ; MOLECULAR STRUCTURE ; Organic chemistry ; PERTURBATION THEORY ; Quantum chemistry ; QUANTUM MECHANICS ; Stretching ; Vibrational spectra</subject><ispartof>The Journal of chemical physics, 2015-11, Vol.143 (20), p.204302-204302</ispartof><rights>2015 AIP Publishing LLC.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c341t-31258316fd11e4cc80a637d4f29db967146ef3cf772ac76241502835db3bc6603</citedby><cites>FETCH-LOGICAL-c341t-31258316fd11e4cc80a637d4f29db967146ef3cf772ac76241502835db3bc6603</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,778,782,883,27907,27908</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26627954$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/22493270$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Boda, Łukasz</creatorcontrib><creatorcontrib>Boczar, Marek</creatorcontrib><creatorcontrib>Gług, Maciej</creatorcontrib><creatorcontrib>Wójcik, Marek J</creatorcontrib><title>Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl-H and Cl-D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl-H and Cl-D stretching bands were performed and the results were compared with experimental spectra.</description><subject>ABSORPTION SPECTRA</subject><subject>ABSORPTION SPECTROSCOPY</subject><subject>Anharmonicity</subject><subject>Banded structure</subject><subject>CHEMICAL BONDS</subject><subject>CHLORINE COMPLEXES</subject><subject>COMPARATIVE EVALUATIONS</subject><subject>Computer simulation</subject><subject>Couplings</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>Density functional theory</subject><subject>Deuteration</subject><subject>Dimethyl ether</subject><subject>EQUILIBRIUM</subject><subject>Equilibrium methods</subject><subject>FINE STRUCTURE</subject><subject>HYDROGEN</subject><subject>Hydrogen bonds</subject><subject>INFRARED SPECTRA</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>Iridium</subject><subject>Isotope effect</subject><subject>METHYL ETHER</subject><subject>MOLECULAR STRUCTURE</subject><subject>Organic chemistry</subject><subject>PERTURBATION THEORY</subject><subject>Quantum chemistry</subject><subject>QUANTUM MECHANICS</subject><subject>Stretching</subject><subject>Vibrational spectra</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2015</creationdate><recordtype>article</recordtype><recordid>eNpFkU1v1DAQhi0EotvCgT-ALHFpJVI8dmInx2opFKkSQoKz5dgT1lUSL_4A9t-TsEu5zIxGz7yamZeQV8CugUnxDq7rTjQta56QDbC2q5Ts2FOyYYxD1Ukmz8h5Sg-MMVC8fk7OuJRcdU29IeVLMXMuUzWh3ZnZWzPSlIs70DBQnDF-95jeLq1YbC5xrc3s6E_fR5N9mFd8jzZHsw7kHdK7y_dX25HaMO1H_I2O_vJ5R52fMO8OI10ixhfk2WDGhC9P-YJ8-3D7dXtX3X_--Gl7c19ZUUOuBPCmFSAHB4C1tS0zUihXD7xzfScV1BIHYQeluLFK8hoaxlvRuF70VkomLsibo25I2etkfV6utGGel40158vXuFqpyyO1j-FHwZT15JPFcTQzhpI0KNG20DQd_Bd8RB9CicsXkubARcuk-ktdHSkbQ0oRB72PfjLxoIHp1TEN-uTYwr4-KZZ-QvdI_rNI_AG_bo6H</recordid><startdate>20151128</startdate><enddate>20151128</enddate><creator>Boda, Łukasz</creator><creator>Boczar, Marek</creator><creator>Gług, Maciej</creator><creator>Wójcik, Marek J</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20151128</creationdate><title>Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether</title><author>Boda, Łukasz ; Boczar, Marek ; Gług, Maciej ; Wójcik, Marek J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c341t-31258316fd11e4cc80a637d4f29db967146ef3cf772ac76241502835db3bc6603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2015</creationdate><topic>ABSORPTION SPECTRA</topic><topic>ABSORPTION SPECTROSCOPY</topic><topic>Anharmonicity</topic><topic>Banded structure</topic><topic>CHEMICAL BONDS</topic><topic>CHLORINE COMPLEXES</topic><topic>COMPARATIVE EVALUATIONS</topic><topic>Computer simulation</topic><topic>Couplings</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>Density functional theory</topic><topic>Deuteration</topic><topic>Dimethyl ether</topic><topic>EQUILIBRIUM</topic><topic>Equilibrium methods</topic><topic>FINE STRUCTURE</topic><topic>HYDROGEN</topic><topic>Hydrogen bonds</topic><topic>INFRARED SPECTRA</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>Iridium</topic><topic>Isotope effect</topic><topic>METHYL ETHER</topic><topic>MOLECULAR STRUCTURE</topic><topic>Organic chemistry</topic><topic>PERTURBATION THEORY</topic><topic>Quantum chemistry</topic><topic>QUANTUM MECHANICS</topic><topic>Stretching</topic><topic>Vibrational spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Boda, Łukasz</creatorcontrib><creatorcontrib>Boczar, Marek</creatorcontrib><creatorcontrib>Gług, Maciej</creatorcontrib><creatorcontrib>Wójcik, Marek J</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Boda, Łukasz</au><au>Boczar, Marek</au><au>Gług, Maciej</au><au>Wójcik, Marek J</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2015-11-28</date><risdate>2015</risdate><volume>143</volume><issue>20</issue><spage>204302</spage><epage>204302</epage><pages>204302-204302</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Interaction energies, molecular structure and vibrational frequencies of the binary complex formed between H(D)Cl and dimethyl ether have been obtained using quantum-chemical methods. Equilibrium and vibrationally averaged structures, harmonic and anharmonic wavenumbers of the complex and its deuterated isotopomer were calculated using harmonic and anharmonic second-order perturbation theory procedures with Density Functional Theory B3LYP and B2PLYP-D and ab initio Møller-Plesset second-order methods, and a 6-311++G(3d,3p) basis set. A phenomenological model describing anharmonic-type vibrational couplings within hydrogen bonds was developed to explain the unique broadening and fine structure, as well as the isotope effect of the Cl-H and Cl-D stretching IR absorption bands in the gaseous complexes with dimethyl ether, as an effect of hydrogen bond formation. Simulations of the rovibrational structure of the Cl-H and Cl-D stretching bands were performed and the results were compared with experimental spectra.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>26627954</pmid><doi>10.1063/1.4935805</doi><tpages>1</tpages></addata></record> |
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| subjects | ABSORPTION SPECTRA ABSORPTION SPECTROSCOPY Anharmonicity Banded structure CHEMICAL BONDS CHLORINE COMPLEXES COMPARATIVE EVALUATIONS Computer simulation Couplings DENSITY FUNCTIONAL METHOD Density functional theory Deuteration Dimethyl ether EQUILIBRIUM Equilibrium methods FINE STRUCTURE HYDROGEN Hydrogen bonds INFRARED SPECTRA INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Iridium Isotope effect METHYL ETHER MOLECULAR STRUCTURE Organic chemistry PERTURBATION THEORY Quantum chemistry QUANTUM MECHANICS Stretching Vibrational spectra |
| title | Quantum-mechanical study of energies, structures, and vibrational spectra of the H(D)Cl complexed with dimethyl ether |
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