Quantum chemical calculations of anion complex [B12Hx(CF3)12-x]2−, x = 9 – 12
The geometric, energetic, spectral and electronic properties of the most stable isomers of B 12 H x ( CF 3 ) 12 -X 2 − anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the m...
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| creator | Koblova, Elena A. Saldin, Vitaly I. Ustinov, Alexander Yu |
| description | The geometric, energetic, spectral and electronic properties of the most stable isomers of
B
12
H
x
(
CF
3
)
12
-X
2
−
anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with fluoromethyl group, an inductive effect occurs. Blue shifts in the IR spectrum compared to the vibrations of the free CF3 molecule are in the range of 2 – 69 cm−1 and points to the stability of
B
12
H
x
(
CF
3
)
12
-x
2
−
anions. |
| doi_str_mv | 10.1063/1.4968640 |
| format | Conference Proceeding |
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B
12
H
x
(
CF
3
)
12
-X
2
−
anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with fluoromethyl group, an inductive effect occurs. Blue shifts in the IR spectrum compared to the vibrations of the free CF3 molecule are in the range of 2 – 69 cm−1 and points to the stability of
B
12
H
x
(
CF
3
)
12
-x
2
−
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B
12
H
x
(
CF
3
)
12
-X
2
−
anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with fluoromethyl group, an inductive effect occurs. Blue shifts in the IR spectrum compared to the vibrations of the free CF3 molecule are in the range of 2 – 69 cm−1 and points to the stability of
B
12
H
x
(
CF
3
)
12
-x
2
−
anions.</description><subject>Anions</subject><subject>Charge density</subject><subject>Charge distribution</subject><subject>Density functional theory</subject><subject>Hydrogen storage</subject><subject>Isomers</subject><subject>Organic chemistry</subject><subject>Quantum chemistry</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2016</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNp9kEtLw0AUhQdRsFYX_oMBNyqmzp1nsnBRi7VCQQoKgsgwmUwwJS_zkLhz6Vr_YX-J0RbcuTics_g4l3sQOgQyAiLZOYx4IH3JyRYagBDgKQlyGw0ICbhHOXvYRXt1vSSEBkr5A7RYtCZv2gzbZ5cl1qS4l21T0yRFXuMixibvE7ZFVqauw4-XQGfd8WTKToB63RNdfXye4Q5f4ACv3r8w0H20E5u0dgcbH6L76dXdZObNb69vJuO5Z4H5sWdURBQEwlKfca4gkqEfMiqMYiELo4gJLpwJubC-caGxLAilJDRyPPID5QQboqN1b1kVL62rG70s2irvT2oKFAQoKmlPna6p2ibN71O6rJLMVG8aiP6ZTIPeTPYf_FpUf6Auo5h9A5E1anc</recordid><startdate>20161206</startdate><enddate>20161206</enddate><creator>Koblova, Elena A.</creator><creator>Saldin, Vitaly I.</creator><creator>Ustinov, Alexander Yu</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20161206</creationdate><title>Quantum chemical calculations of anion complex [B12Hx(CF3)12-x]2−, x = 9 – 12</title><author>Koblova, Elena A. ; Saldin, Vitaly I. ; Ustinov, Alexander Yu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c138f-a7d07195c2834471d6b8b325a73b3bdd3545eab45c8aebac39b6602de4d897e53</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Anions</topic><topic>Charge density</topic><topic>Charge distribution</topic><topic>Density functional theory</topic><topic>Hydrogen storage</topic><topic>Isomers</topic><topic>Organic chemistry</topic><topic>Quantum chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Koblova, Elena A.</creatorcontrib><creatorcontrib>Saldin, Vitaly I.</creatorcontrib><creatorcontrib>Ustinov, Alexander Yu</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Koblova, Elena A.</au><au>Saldin, Vitaly I.</au><au>Ustinov, Alexander Yu</au><au>Simos, Theodore E.</au><au>Kalogiratou, Zacharoula</au><au>Monovasilis, Theodore</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Quantum chemical calculations of anion complex [B12Hx(CF3)12-x]2−, x = 9 – 12</atitle><btitle>AIP conference proceedings</btitle><date>2016-12-06</date><risdate>2016</risdate><volume>1790</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>The geometric, energetic, spectral and electronic properties of the most stable isomers of
B
12
H
x
(
CF
3
)
12
-X
2
−
anion complex with x = 9 – 12 have been studied using Density Functional Theory (B3LYP/6-311++G**). It was shown that these isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with fluoromethyl group, an inductive effect occurs. Blue shifts in the IR spectrum compared to the vibrations of the free CF3 molecule are in the range of 2 – 69 cm−1 and points to the stability of
B
12
H
x
(
CF
3
)
12
-x
2
−
anions.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4968640</doi><tpages>4</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0094-243X |
| ispartof | AIP conference proceedings, 2016, Vol.1790 (1) |
| issn | 0094-243X 1551-7616 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_1_4968640 |
| source | AIP Journals Complete |
| subjects | Anions Charge density Charge distribution Density functional theory Hydrogen storage Isomers Organic chemistry Quantum chemistry |
| title | Quantum chemical calculations of anion complex [B12Hx(CF3)12-x]2−, x = 9 – 12 |
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