BORON NITRIDE SUBSTITUTED 12-CROWN-4 ETHER: THEORETICAL STUDY OF STRUCTURAL, THERMOCHEMICAL, AND NONLINEAR OPTICAL PROPERTIES

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ZEIGHAMI NASRIN; BOSHRA ASADOLLAH; OLIAEY AHMAD REZA

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:10 | Issue:3 Page(s): 171-187

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Title

BORON NITRIDE SUBSTITUTED 12-CROWN-4 ETHER: THEORETICAL STUDY OF STRUCTURAL, THERMOCHEMICAL, AND NONLINEAR OPTICAL PROPERTIES

Author(s)

ZEIGHAMI NASRIN | BOSHRA ASADOLLAH | OLIAEY AHMAD REZA | Issue Writer Certificate

Keywords

BORON NITRIDE CROWN ETHERSQ2

12-CROWN-4 ETHERQ2

DENSITY FUNCTIONAL THEORYQ1

NBO ANALYSISQ2

NONLINEAR OPTICAL RESPONSEQ2

Abstract

The structures and stability of 531 novel boron nitride substituted isomers of 12-CROWN-4 ETHER verified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrational stability, energy gaps, natural bond population analysis, and NONLINEAR OPTICAL RESPONSEs investigated theoretically. The changes of standard enthalpies for ionization reactions and electron affinity reactions studied as well. The presence of double bonds in BN isomers of 12c4 might develop their host-guest chemistry. Moreover, the results of ionization potentials and electron affinities calculated by single point calculations showed good correlation with those of thermochemistry ones. The observed correlations clearly suggest a lower cost of computations for the mentioned physical properties. The polarizability and hyperpolarizability results introduced some BN substituted crown ethers as efficient candidates for construction of practical devices for optical harmonic generation and signal processing.

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APA: Copy

ZEIGHAMI, NASRIN, BOSHRA, ASADOLLAH, & OLIAEY, AHMAD REZA. (2013). BORON NITRIDE SUBSTITUTED 12-CROWN-4 ETHER: THEORETICAL STUDY OF STRUCTURAL, THERMOCHEMICAL, AND NONLINEAR OPTICAL PROPERTIES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(3), 171-187. SID. https://sid.ir/paper/207685/en

Vancouver: Copy

ZEIGHAMI NASRIN, BOSHRA ASADOLLAH, OLIAEY AHMAD REZA. BORON NITRIDE SUBSTITUTED 12-CROWN-4 ETHER: THEORETICAL STUDY OF STRUCTURAL, THERMOCHEMICAL, AND NONLINEAR OPTICAL PROPERTIES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(3):171-187. Available from: https://sid.ir/paper/207685/en

IEEE: Copy

NASRIN ZEIGHAMI, ASADOLLAH BOSHRA, and AHMAD REZA OLIAEY, “BORON NITRIDE SUBSTITUTED 12-CROWN-4 ETHER: THEORETICAL STUDY OF STRUCTURAL, THERMOCHEMICAL, AND NONLINEAR OPTICAL PROPERTIES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 3, pp. 171–187, 2013, [Online]. Available: https://sid.ir/paper/207685/en

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