INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH
In this work, intermolecular dihydrogen bonded interactions between cycloalkenes (cyclobutene (C 4 H 6 ), cyclopentene (C 5 H 8 ), cyclohexene (C 6 H 10 )) and alkali metal hydrides H– M ( M = Li, Na and K) complexes have been studied using B3LYP/6-311++G ** method. The calculated structural parame...
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| Veröffentlicht in: | Journal of structural chemistry 2022-04, Vol.63 (4), p.501-509 |
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| creator | Parimala devi, D. Praveena, G. Jeba Beula, R. Abiram, A. |
| description | In this work, intermolecular dihydrogen bonded interactions between cycloalkenes (cyclobutene (C
4
H
6
), cyclopentene (C
5
H
8
), cyclohexene (C
6
H
10
)) and alkali metal hydrides H–
M
(
M
= Li, Na and K) complexes have been studied using B3LYP/6-311++G
**
method. The calculated structural parameters correlate well with the interaction energies and smallest dihydrogen bonded distance is observed for C
4
H
6
⋯HK complexes. Infrared vibrational frequency analysis indicates that significant red and blue shifts are occurring in the C–H and H–
M
bonds of all the complexes. The analyses of natural bond orbital, topological parameters based on the quantum theory of atoms in molecule and molecular electrostatic potential aids to know the nature of dihydrogen bonded interaction. The result shows that H⋯H interaction is strengthened in the C
4
H
6
⋯HK than the other complexes and henceforth H–K interacting complexes have better dihydrogen bonded interaction. |
| doi_str_mv | 10.1134/S0022476622040011 |
| format | Article |
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4
H
6
), cyclopentene (C
5
H
8
), cyclohexene (C
6
H
10
)) and alkali metal hydrides H–
M
(
M
= Li, Na and K) complexes have been studied using B3LYP/6-311++G
**
method. The calculated structural parameters correlate well with the interaction energies and smallest dihydrogen bonded distance is observed for C
4
H
6
⋯HK complexes. Infrared vibrational frequency analysis indicates that significant red and blue shifts are occurring in the C–H and H–
M
bonds of all the complexes. The analyses of natural bond orbital, topological parameters based on the quantum theory of atoms in molecule and molecular electrostatic potential aids to know the nature of dihydrogen bonded interaction. The result shows that H⋯H interaction is strengthened in the C
4
H
6
⋯HK than the other complexes and henceforth H–K interacting complexes have better dihydrogen bonded interaction.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476622040011</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Atomic ; Atomic/Molecular Structure and Spectra ; Bonding strength ; Chemistry ; Chemistry and Materials Science ; Cyclopentene ; Frequency analysis ; Infrared analysis ; Inorganic Chemistry ; Metal hydrides ; Molecular ; Optical and Plasma Physics ; Organic compounds ; Parameters ; Physical Chemistry ; Quantum theory ; Solid State Physics</subject><ispartof>Journal of structural chemistry, 2022-04, Vol.63 (4), p.501-509</ispartof><rights>Pleiades Publishing, Ltd. 2022</rights><rights>Pleiades Publishing, Ltd. 2022.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c268t-4f0a8862f79a7773e0d371d6e0ede4d375d6600dacefbb381b9426923301ca793</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S0022476622040011$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476622040011$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>315,781,785,27926,27927,41490,42559,51321</link.rule.ids></links><search><creatorcontrib>Parimala devi, D.</creatorcontrib><creatorcontrib>Praveena, G.</creatorcontrib><creatorcontrib>Jeba Beula, R.</creatorcontrib><creatorcontrib>Abiram, A.</creatorcontrib><title>INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>In this work, intermolecular dihydrogen bonded interactions between cycloalkenes (cyclobutene (C
4
H
6
), cyclopentene (C
5
H
8
), cyclohexene (C
6
H
10
)) and alkali metal hydrides H–
M
(
M
= Li, Na and K) complexes have been studied using B3LYP/6-311++G
**
method. The calculated structural parameters correlate well with the interaction energies and smallest dihydrogen bonded distance is observed for C
4
H
6
⋯HK complexes. Infrared vibrational frequency analysis indicates that significant red and blue shifts are occurring in the C–H and H–
M
bonds of all the complexes. The analyses of natural bond orbital, topological parameters based on the quantum theory of atoms in molecule and molecular electrostatic potential aids to know the nature of dihydrogen bonded interaction. The result shows that H⋯H interaction is strengthened in the C
4
H
6
⋯HK than the other complexes and henceforth H–K interacting complexes have better dihydrogen bonded interaction.</description><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Bonding strength</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Cyclopentene</subject><subject>Frequency analysis</subject><subject>Infrared analysis</subject><subject>Inorganic Chemistry</subject><subject>Metal hydrides</subject><subject>Molecular</subject><subject>Optical and Plasma Physics</subject><subject>Organic compounds</subject><subject>Parameters</subject><subject>Physical Chemistry</subject><subject>Quantum theory</subject><subject>Solid State Physics</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp1kMFPwjAYxRujiYj-Ad6aeJ5-bUe7eitbgca5ETY1nJbBOiMq4AYH_3s7MfFgPH0v-b33vuQhdEngmhDm32QAlPqCc0rBByDkCPXIQDAvEEIeo16HvY6forO2XQGADCTvoVeTPOosN2OVmzTB6QhHZjKPZulYJ3iYJhE2Sa5nKvzGQ50_aQfCeRinKr7Tic6wcianVWzwvc5VjLu8iXR2ixWORjlW0-ksVeHkHJ3U5VtrL35uHz2MdB5OvDgdm1DF3pLyYOf5NZRBwGktZCmEYBYqJkjFLdjK-k4PKs4BqnJp68WCBWQhfcolZQzIshSS9dHVoXfbbD72tt0Vq82-WbuXBeVCcEaIHDgXObiWzaZtG1sX2-blvWw-CwJFt2nxZ1OXoYdM67zrZ9v8Nv8f-gJlsm3N</recordid><startdate>20220401</startdate><enddate>20220401</enddate><creator>Parimala devi, D.</creator><creator>Praveena, G.</creator><creator>Jeba Beula, R.</creator><creator>Abiram, A.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20220401</creationdate><title>INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH</title><author>Parimala devi, D. ; Praveena, G. ; Jeba Beula, R. ; Abiram, A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c268t-4f0a8862f79a7773e0d371d6e0ede4d375d6600dacefbb381b9426923301ca793</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Bonding strength</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Cyclopentene</topic><topic>Frequency analysis</topic><topic>Infrared analysis</topic><topic>Inorganic Chemistry</topic><topic>Metal hydrides</topic><topic>Molecular</topic><topic>Optical and Plasma Physics</topic><topic>Organic compounds</topic><topic>Parameters</topic><topic>Physical Chemistry</topic><topic>Quantum theory</topic><topic>Solid State Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Parimala devi, D.</creatorcontrib><creatorcontrib>Praveena, G.</creatorcontrib><creatorcontrib>Jeba Beula, R.</creatorcontrib><creatorcontrib>Abiram, A.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Parimala devi, D.</au><au>Praveena, G.</au><au>Jeba Beula, R.</au><au>Abiram, A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2022-04-01</date><risdate>2022</risdate><volume>63</volume><issue>4</issue><spage>501</spage><epage>509</epage><pages>501-509</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>In this work, intermolecular dihydrogen bonded interactions between cycloalkenes (cyclobutene (C
4
H
6
), cyclopentene (C
5
H
8
), cyclohexene (C
6
H
10
)) and alkali metal hydrides H–
M
(
M
= Li, Na and K) complexes have been studied using B3LYP/6-311++G
**
method. The calculated structural parameters correlate well with the interaction energies and smallest dihydrogen bonded distance is observed for C
4
H
6
⋯HK complexes. Infrared vibrational frequency analysis indicates that significant red and blue shifts are occurring in the C–H and H–
M
bonds of all the complexes. The analyses of natural bond orbital, topological parameters based on the quantum theory of atoms in molecule and molecular electrostatic potential aids to know the nature of dihydrogen bonded interaction. The result shows that H⋯H interaction is strengthened in the C
4
H
6
⋯HK than the other complexes and henceforth H–K interacting complexes have better dihydrogen bonded interaction.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476622040011</doi><tpages>9</tpages></addata></record> |
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| subjects | Atomic Atomic/Molecular Structure and Spectra Bonding strength Chemistry Chemistry and Materials Science Cyclopentene Frequency analysis Infrared analysis Inorganic Chemistry Metal hydrides Molecular Optical and Plasma Physics Organic compounds Parameters Physical Chemistry Quantum theory Solid State Physics |
| title | INVESTIGATION OF DIHYDROGEN BOND INTERACTION BETWEEN CYCLOALKENES AND ALKALI METAL HYDRIDES: A DFT APPROACH |
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