Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions
The optimal configurations, energy parameters, and normal vibrational frequencies of hydrates of the acetic acid molecule and anion (CH 3 COOH·(H 2 O) n ( n = 1-10) and CH 3 CO 2 − ⋅(H 2 O) n ( n = 1-8, 16)) are calculated by density functional theory (B3LYP/6-31++G( d , p )). The comparison of the...
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| Veröffentlicht in: | Journal of structural chemistry 2017-12, Vol.58 (7), p.1357-1367 |
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| creator | Tarakanova, E. G. Yukhnevich, G. V. |
| description | The optimal configurations, energy parameters, and normal vibrational frequencies of hydrates of the acetic acid molecule and anion (CH
3
COOH·(H
2
O)
n
(
n
= 1-10) and CH
3
CO
2
−
⋅(H
2
O)
n
(
n
= 1-8, 16)) are calculated by density functional theory (B3LYP/6-31++G(
d
,
p
)). The comparison of the calculation results with the known experimental data (Raman, NMR, and so on) gives arguments in favor of the existence of two stable heteroassociates (HAs) in СН
3
СООН–H
2
O solutions: previously found CH
3
COOH·(H
2
O)
2
heterotrimer and CH
3
COOH·(H
2
O)
8
, and three complexes (CH
3
CO
2
−
⋅(H
2
O)
2
, CH
3
CO
2
−
⋅(H
2
O)
6
, and CH
3
CO
2
−
⋅(H
2
O)
16
) in NaCH
3
CO
2
−
–H
2
O solutions. Each of them is most stable in a series of isomers, contains unstrained H bonds, and is characterized by the maximum molecular packing density among HAs with similar n values. The structure of the subsequent complex formed in solution uniquely follows the structure of the preceding complex and is based on it. |
| doi_str_mv | 10.1134/S0022476617070125 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_1982332594</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1982332594</sourcerecordid><originalsourceid>FETCH-LOGICAL-c316t-58d516e2f27dac5673feb2d7ae40b21827dba5efc532f4142762947c9c8d4cca3</originalsourceid><addsrcrecordid>eNp1kD1OAzEQhS0EEiFwADpL1Av-97pEKyBIkVIA9crxD2y0WQd7XXADao7ISfASCiRENZ43731jDQDnGF1iTNnVA0KEMCkElkgiTPgBmGEuaVVLqQ7BbBpX0_wYnKS0QQipWokZsE3Y7kLqxi4MUA8WpjFmM-boYPDw5c1GPbo0vZsFbVarBdyG3pncF3Gyf6vk8_2jdAWRYFcwr9mFnGAKfZ646RQced0nd_ZT5-Dp9uaxWVTL1d19c72sDMVirHhtORaOeCKtNlxI6t2aWKkdQ2uC6yKvNXfecEo8w4xIQRSTRpnaMmM0nYOLPXcXQ_lDGttNyHEoK1usakIp4YoVF967TAwpRefbXey2Or61GLXTMds_xywZss-k4h2eXfxF_jf0BXHTdqY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1982332594</pqid></control><display><type>article</type><title>Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions</title><source>Springer Nature - Complete Springer Journals</source><creator>Tarakanova, E. G. ; Yukhnevich, G. V.</creator><creatorcontrib>Tarakanova, E. G. ; Yukhnevich, G. V.</creatorcontrib><description>The optimal configurations, energy parameters, and normal vibrational frequencies of hydrates of the acetic acid molecule and anion (CH
3
COOH·(H
2
O)
n
(
n
= 1-10) and CH
3
CO
2
−
⋅(H
2
O)
n
(
n
= 1-8, 16)) are calculated by density functional theory (B3LYP/6-31++G(
d
,
p
)). The comparison of the calculation results with the known experimental data (Raman, NMR, and so on) gives arguments in favor of the existence of two stable heteroassociates (HAs) in СН
3
СООН–H
2
O solutions: previously found CH
3
COOH·(H
2
O)
2
heterotrimer and CH
3
COOH·(H
2
O)
8
, and three complexes (CH
3
CO
2
−
⋅(H
2
O)
2
, CH
3
CO
2
−
⋅(H
2
O)
6
, and CH
3
CO
2
−
⋅(H
2
O)
16
) in NaCH
3
CO
2
−
–H
2
O solutions. Each of them is most stable in a series of isomers, contains unstrained H bonds, and is characterized by the maximum molecular packing density among HAs with similar n values. The structure of the subsequent complex formed in solution uniquely follows the structure of the preceding complex and is based on it.</description><identifier>ISSN: 0022-4766</identifier><identifier>EISSN: 1573-8779</identifier><identifier>DOI: 10.1134/S0022476617070125</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Acetic acid ; Anions ; Atomic ; Atomic/Molecular Structure and Spectra ; Chemical bonds ; Chemistry ; Chemistry and Materials Science ; Density functional theory ; Hydrates ; Inorganic Chemistry ; Isomers ; Mathematical analysis ; Molecular ; Molecular structure ; NMR ; Nuclear magnetic resonance ; Optical and Plasma Physics ; Packing density ; Physical Chemistry ; Solid State Physics</subject><ispartof>Journal of structural chemistry, 2017-12, Vol.58 (7), p.1357-1367</ispartof><rights>Pleiades Publishing, Ltd. 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c316t-58d516e2f27dac5673feb2d7ae40b21827dba5efc532f4142762947c9c8d4cca3</citedby><cites>FETCH-LOGICAL-c316t-58d516e2f27dac5673feb2d7ae40b21827dba5efc532f4142762947c9c8d4cca3</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/S0022476617070125$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S0022476617070125$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids></links><search><creatorcontrib>Tarakanova, E. G.</creatorcontrib><creatorcontrib>Yukhnevich, G. V.</creatorcontrib><title>Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions</title><title>Journal of structural chemistry</title><addtitle>J Struct Chem</addtitle><description>The optimal configurations, energy parameters, and normal vibrational frequencies of hydrates of the acetic acid molecule and anion (CH
3
COOH·(H
2
O)
n
(
n
= 1-10) and CH
3
CO
2
−
⋅(H
2
O)
n
(
n
= 1-8, 16)) are calculated by density functional theory (B3LYP/6-31++G(
d
,
p
)). The comparison of the calculation results with the known experimental data (Raman, NMR, and so on) gives arguments in favor of the existence of two stable heteroassociates (HAs) in СН
3
СООН–H
2
O solutions: previously found CH
3
COOH·(H
2
O)
2
heterotrimer and CH
3
COOH·(H
2
O)
8
, and three complexes (CH
3
CO
2
−
⋅(H
2
O)
2
, CH
3
CO
2
−
⋅(H
2
O)
6
, and CH
3
CO
2
−
⋅(H
2
O)
16
) in NaCH
3
CO
2
−
–H
2
O solutions. Each of them is most stable in a series of isomers, contains unstrained H bonds, and is characterized by the maximum molecular packing density among HAs with similar n values. The structure of the subsequent complex formed in solution uniquely follows the structure of the preceding complex and is based on it.</description><subject>Acetic acid</subject><subject>Anions</subject><subject>Atomic</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Density functional theory</subject><subject>Hydrates</subject><subject>Inorganic Chemistry</subject><subject>Isomers</subject><subject>Mathematical analysis</subject><subject>Molecular</subject><subject>Molecular structure</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Optical and Plasma Physics</subject><subject>Packing density</subject><subject>Physical Chemistry</subject><subject>Solid State Physics</subject><issn>0022-4766</issn><issn>1573-8779</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kD1OAzEQhS0EEiFwADpL1Av-97pEKyBIkVIA9crxD2y0WQd7XXADao7ISfASCiRENZ43731jDQDnGF1iTNnVA0KEMCkElkgiTPgBmGEuaVVLqQ7BbBpX0_wYnKS0QQipWokZsE3Y7kLqxi4MUA8WpjFmM-boYPDw5c1GPbo0vZsFbVarBdyG3pncF3Gyf6vk8_2jdAWRYFcwr9mFnGAKfZ646RQced0nd_ZT5-Dp9uaxWVTL1d19c72sDMVirHhtORaOeCKtNlxI6t2aWKkdQ2uC6yKvNXfecEo8w4xIQRSTRpnaMmM0nYOLPXcXQ_lDGttNyHEoK1usakIp4YoVF967TAwpRefbXey2Or61GLXTMds_xywZss-k4h2eXfxF_jf0BXHTdqY</recordid><startdate>20171201</startdate><enddate>20171201</enddate><creator>Tarakanova, E. G.</creator><creator>Yukhnevich, G. V.</creator><general>Pleiades Publishing</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20171201</creationdate><title>Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions</title><author>Tarakanova, E. G. ; Yukhnevich, G. V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c316t-58d516e2f27dac5673feb2d7ae40b21827dba5efc532f4142762947c9c8d4cca3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Acetic acid</topic><topic>Anions</topic><topic>Atomic</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Density functional theory</topic><topic>Hydrates</topic><topic>Inorganic Chemistry</topic><topic>Isomers</topic><topic>Mathematical analysis</topic><topic>Molecular</topic><topic>Molecular structure</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Optical and Plasma Physics</topic><topic>Packing density</topic><topic>Physical Chemistry</topic><topic>Solid State Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Tarakanova, E. G.</creatorcontrib><creatorcontrib>Yukhnevich, G. V.</creatorcontrib><collection>CrossRef</collection><jtitle>Journal of structural chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Tarakanova, E. G.</au><au>Yukhnevich, G. V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions</atitle><jtitle>Journal of structural chemistry</jtitle><stitle>J Struct Chem</stitle><date>2017-12-01</date><risdate>2017</risdate><volume>58</volume><issue>7</issue><spage>1357</spage><epage>1367</epage><pages>1357-1367</pages><issn>0022-4766</issn><eissn>1573-8779</eissn><abstract>The optimal configurations, energy parameters, and normal vibrational frequencies of hydrates of the acetic acid molecule and anion (CH
3
COOH·(H
2
O)
n
(
n
= 1-10) and CH
3
CO
2
−
⋅(H
2
O)
n
(
n
= 1-8, 16)) are calculated by density functional theory (B3LYP/6-31++G(
d
,
p
)). The comparison of the calculation results with the known experimental data (Raman, NMR, and so on) gives arguments in favor of the existence of two stable heteroassociates (HAs) in СН
3
СООН–H
2
O solutions: previously found CH
3
COOH·(H
2
O)
2
heterotrimer and CH
3
COOH·(H
2
O)
8
, and three complexes (CH
3
CO
2
−
⋅(H
2
O)
2
, CH
3
CO
2
−
⋅(H
2
O)
6
, and CH
3
CO
2
−
⋅(H
2
O)
16
) in NaCH
3
CO
2
−
–H
2
O solutions. Each of them is most stable in a series of isomers, contains unstrained H bonds, and is characterized by the maximum molecular packing density among HAs with similar n values. The structure of the subsequent complex formed in solution uniquely follows the structure of the preceding complex and is based on it.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S0022476617070125</doi><tpages>11</tpages></addata></record> |
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| language | eng |
| recordid | cdi_proquest_journals_1982332594 |
| source | Springer Nature - Complete Springer Journals |
| subjects | Acetic acid Anions Atomic Atomic/Molecular Structure and Spectra Chemical bonds Chemistry Chemistry and Materials Science Density functional theory Hydrates Inorganic Chemistry Isomers Mathematical analysis Molecular Molecular structure NMR Nuclear magnetic resonance Optical and Plasma Physics Packing density Physical Chemistry Solid State Physics |
| title | Composition and structure of hydrates of CH3COOH molecules and CH3CO2− anions in aqueous solutions |
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