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Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study
A search has been conducted, by means of ab initio molecular orbital theory, for potential tetrel-bonded complexes formed between the fluorinated methanes methyl fluoride, difluoromethane and fluoroform, and the related hydrides ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hyd...
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| Published in: | Journal of molecular modeling 2022-10, Vol.28 (10), p.294-294, Article 294 |
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| cites | cdi_FETCH-LOGICAL-c396t-369e745d734c951f99a006c19bf1dba16f25bade68aeec43858ba6eceae00b473 |
| container_end_page | 294 |
| container_issue | 10 |
| container_start_page | 294 |
| container_title | Journal of molecular modeling |
| container_volume | 28 |
| creator | Ramasami, Ponnadurai Ford, Thomas A. |
| description | A search has been conducted, by means of ab initio molecular orbital theory, for potential tetrel-bonded complexes formed between the fluorinated methanes methyl fluoride, difluoromethane and fluoroform, and the related hydrides ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hydrogen chloride. Eleven such complexes have been identified, six containing CH
3
F and five CH
2
F
2
. The complexes are typically less strongly bound than their hydrogen-bonded counterparts, and the interaction energies vary in a consistent way with the periodic trend of the electron donors. The intermolecular separations and changes of the relevant intramolecular bond lengths, the wavenumber shifts of the critical vibrational modes and the extents of charge transfer correlate, by and large, with the strengths of interaction.
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| doi_str_mv | 10.1007/s00894-022-05285-7 |
| format | article |
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3
F and five CH
2
F
2
. The complexes are typically less strongly bound than their hydrogen-bonded counterparts, and the interaction energies vary in a consistent way with the periodic trend of the electron donors. The intermolecular separations and changes of the relevant intramolecular bond lengths, the wavenumber shifts of the critical vibrational modes and the extents of charge transfer correlate, by and large, with the strengths of interaction.
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3
F and five CH
2
F
2
. The complexes are typically less strongly bound than their hydrogen-bonded counterparts, and the interaction energies vary in a consistent way with the periodic trend of the electron donors. The intermolecular separations and changes of the relevant intramolecular bond lengths, the wavenumber shifts of the critical vibrational modes and the extents of charge transfer correlate, by and large, with the strengths of interaction.
Graphical abstract</description><subject>Ammonia</subject><subject>Bonding strength</subject><subject>Characterization and Evaluation of Materials</subject><subject>Charge transfer</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Donors (electronic)</subject><subject>Fluorination</subject><subject>Hydrogen bonding</subject><subject>Hydrogen chloride</subject><subject>Hydrogen fluoride</subject><subject>Hydrogen sulfide</subject><subject>Molecular Medicine</subject><subject>Molecular orbitals</subject><subject>Original Paper</subject><subject>Phosphines</subject><subject>Theoretical and Computational Chemistry</subject><subject>Trifluoromethane</subject><subject>Vibration mode</subject><subject>Wavelengths</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kc1u3CAUhVHVShmleYGskLrpIm4vGLDpror6J0XqoukaYXzdEGEzBVx1HqtvGGY8UqUuuuLC-e7lwCHkmsEbBtC9zQC9Fg1w3oDkvWy6Z2QHWvSNBN4-JzumGDRcC7ggVzk_AgDjUknOd-TPt5JWV9Zkww395Ydki4-LDdQuI8WArqS4eEf3Ke4xFY-ZxonmOCMtWBKGZojLiCN1cd4H_L3p5QHpFNaY_GJLFWcsD3ap2rE4hLM24g0d_amOZ-J07XYyxTS_q3tqB-oXX23RXNbx8JK8mGzIeHVeL8n3jx_ubz83d18_fbl9f9e4VqvStEpjJ-TYtcJpySatLYByTA8TGwfL1MTlYEdUvUV0ou1lP1iFDi0CDKJrL8nrbW59-s8VczGzzw5DqDbjmg3vQGsmeikr-uof9DGuqf7imRKCgaoU3yiXYs4JJ7NPfrbpYBiYY5BmC9LUIM0pSHN00W5NucLLD0x_R_-n6wk1j6W_</recordid><startdate>20221001</startdate><enddate>20221001</enddate><creator>Ramasami, Ponnadurai</creator><creator>Ford, Thomas A.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20221001</creationdate><title>Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study</title><author>Ramasami, Ponnadurai ; Ford, Thomas A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c396t-369e745d734c951f99a006c19bf1dba16f25bade68aeec43858ba6eceae00b473</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Ammonia</topic><topic>Bonding strength</topic><topic>Characterization and Evaluation of Materials</topic><topic>Charge transfer</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Donors (electronic)</topic><topic>Fluorination</topic><topic>Hydrogen bonding</topic><topic>Hydrogen chloride</topic><topic>Hydrogen fluoride</topic><topic>Hydrogen sulfide</topic><topic>Molecular Medicine</topic><topic>Molecular orbitals</topic><topic>Original Paper</topic><topic>Phosphines</topic><topic>Theoretical and Computational Chemistry</topic><topic>Trifluoromethane</topic><topic>Vibration mode</topic><topic>Wavelengths</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ramasami, Ponnadurai</creatorcontrib><creatorcontrib>Ford, Thomas A.</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ramasami, Ponnadurai</au><au>Ford, Thomas A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2022-10-01</date><risdate>2022</risdate><volume>28</volume><issue>10</issue><spage>294</spage><epage>294</epage><pages>294-294</pages><artnum>294</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>A search has been conducted, by means of ab initio molecular orbital theory, for potential tetrel-bonded complexes formed between the fluorinated methanes methyl fluoride, difluoromethane and fluoroform, and the related hydrides ammonia, water, hydrogen fluoride, phosphine, hydrogen sulphide and hydrogen chloride. Eleven such complexes have been identified, six containing CH
3
F and five CH
2
F
2
. The complexes are typically less strongly bound than their hydrogen-bonded counterparts, and the interaction energies vary in a consistent way with the periodic trend of the electron donors. The intermolecular separations and changes of the relevant intramolecular bond lengths, the wavenumber shifts of the critical vibrational modes and the extents of charge transfer correlate, by and large, with the strengths of interaction.
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| ispartof | Journal of molecular modeling, 2022-10, Vol.28 (10), p.294-294, Article 294 |
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| language | eng |
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| source | Springer Link |
| subjects | Ammonia Bonding strength Characterization and Evaluation of Materials Charge transfer Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Donors (electronic) Fluorination Hydrogen bonding Hydrogen chloride Hydrogen fluoride Hydrogen sulfide Molecular Medicine Molecular orbitals Original Paper Phosphines Theoretical and Computational Chemistry Trifluoromethane Vibration mode Wavelengths |
| title | Structural, vibrational and electronic properties of some tetrel-bonded complexes of the fluorinated methanes methyl fluoride, difluoromethane and fluoroform: an ab initio study |
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