Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method
By means of the CCSD(T)/6-311++G(df,p) and G4 quantum-chemical calculation methods, the calculation of the molecular and electronic structures of boron–nitrogen compounds having the B<sub>3</sub>N<sub>3</sub> composition was carried out and its results were discussed. It was...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-09-01
|
| Series: | Quantum Reports |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-960X/4/3/25 |
| _version_ | 1797483010777415680 |
|---|---|
| author | Denis V. Chachkov Oleg V. Mikhailov |
| author_facet | Denis V. Chachkov Oleg V. Mikhailov |
| author_sort | Denis V. Chachkov |
| collection | DOAJ |
| description | By means of the CCSD(T)/6-311++G(df,p) and G4 quantum-chemical calculation methods, the calculation of the molecular and electronic structures of boron–nitrogen compounds having the B<sub>3</sub>N<sub>3</sub> composition was carried out and its results were discussed. It was noted that seven isomeric forms with different space structures can exist; wherein, the most stable form is a distorted flat hexagon with alternating B and N atoms, with both B and N atoms forming regular triangles, but with different side lengths. The values of geometric parameters of molecular structures in each of these compounds are presented. Also, the key thermodynamic parameters of formation (enthalpy Δ<sub>f</sub><i>H</i><sup>0</sup>, entropy <i>S</i><sup>0</sup>, Gibbs’ energy Δ<sub>f</sub><i>G</i><sup>0</sup>) and relative total energies of these compounds are calculated. |
| first_indexed | 2024-03-09T22:40:46Z |
| format | Article |
| id | doaj.art-95d40e88409e445cbc27aafceb21ab83 |
| institution | Directory Open Access Journal |
| issn | 2624-960X |
| language | English |
| last_indexed | 2024-03-09T22:40:46Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Quantum Reports |
| spelling | doaj.art-95d40e88409e445cbc27aafceb21ab832023-11-23T18:40:06ZengMDPI AGQuantum Reports2624-960X2022-09-014335136110.3390/quantum4030025Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) MethodDenis V. Chachkov0Oleg V. Mikhailov1Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences–Branch of Federal Scientific Center “Scientific Research Institute for System Analysis of the RAS”, Lobachevskii Street 2/31, Kazan 420111, RussiaDepartment of Analytical Chemistry, Certification and Quality Management, Kazan National Research Technological University, K. Marx Street 68, Kazan 420015, RussiaBy means of the CCSD(T)/6-311++G(df,p) and G4 quantum-chemical calculation methods, the calculation of the molecular and electronic structures of boron–nitrogen compounds having the B<sub>3</sub>N<sub>3</sub> composition was carried out and its results were discussed. It was noted that seven isomeric forms with different space structures can exist; wherein, the most stable form is a distorted flat hexagon with alternating B and N atoms, with both B and N atoms forming regular triangles, but with different side lengths. The values of geometric parameters of molecular structures in each of these compounds are presented. Also, the key thermodynamic parameters of formation (enthalpy Δ<sub>f</sub><i>H</i><sup>0</sup>, entropy <i>S</i><sup>0</sup>, Gibbs’ energy Δ<sub>f</sub><i>G</i><sup>0</sup>) and relative total energies of these compounds are calculated.https://www.mdpi.com/2624-960X/4/3/25B<sub>3</sub>N<sub>3</sub>molecular structurethermodynamic parametersquantum-chemical calculationCCSD(T) methodG4 |
| spellingShingle | Denis V. Chachkov Oleg V. Mikhailov Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method Quantum Reports B<sub>3</sub>N<sub>3</sub> molecular structure thermodynamic parameters quantum-chemical calculation CCSD(T) method G4 |
| title | Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method |
| title_full | Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method |
| title_fullStr | Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method |
| title_full_unstemmed | Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method |
| title_short | Cyclic Six-Atomic Boron-Nitrides: Quantum-Chemical Consideration by Ab Initio CCSD(T) Method |
| title_sort | cyclic six atomic boron nitrides quantum chemical consideration by ab initio ccsd t method |
| topic | B<sub>3</sub>N<sub>3</sub> molecular structure thermodynamic parameters quantum-chemical calculation CCSD(T) method G4 |
| url | https://www.mdpi.com/2624-960X/4/3/25 |
| work_keys_str_mv | AT denisvchachkov cyclicsixatomicboronnitridesquantumchemicalconsiderationbyabinitioccsdtmethod AT olegvmikhailov cyclicsixatomicboronnitridesquantumchemicalconsiderationbyabinitioccsdtmethod |