boron nitride substituted 12-crown-4 ether: theoretical study of structural, thermochemical, and nonlinear optical properties
نویسندگان
چکیده
the structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. for a collection of 23 selected bn isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. the changes of standard enthalpies for ionization reactions and electron affinityreactions studied as well. the presence of double bonds in bn isomers of 12c4 might develop theirhost-guest chemistry. moreover, the results of ionization potentials and electron affinities calculatedby single point calculations showed good correlation with those of thermochemistry ones. theobserved correlations clearly suggest a lower cost of computations for the mentioned physicalproperties. the polarizability and hyperpolarizability results introduced some bn substituted crownethers as efficient candidates for construction of practical devices for optical harmonic generation andsignal processing.
منابع مشابه
Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...
متن کاملTheoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes
In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...
متن کاملTheoretical comparison of thermodynamic parameters, NMR analysis, electronic properties of Boron Nitride and Aluminum Nitride nanotubes
In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...
متن کاملSubstituent Effects on the Structural and Nonlinear Optical Properties of 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone and Some of its Substituted Derivatives- a Theoretical Method
This work investigates the structural and nonlinear optical properties of a D-A type 1-[4-({(E)-[4-(methylsulfanyl)phenyl]methylidene}amino)phenyl]ethanone, MMP in which charge transfer occurs from -SCH3 donor to -COCH3 acceptor group through methylidene backbone; and some of its modeled analogues using quantum chemical calculations with pure BLYP and hybrid B3LYP correlation with high basis se...
متن کاملOptical and Vibrational Properties of Boron Nitride Nanotubes
As for carbon nanotubes, optical and vibrational spectroscopy in particular Raman and luminescence spectroscopy play an important role for the characterization of BN nanotubes. In this chapter we review, from a theoretical view point, the different spectroscopic techniques that are currently used for BN-nanotubes and make a close link with available experimental data. We summarize experimental ...
متن کاملQuantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
journal of physical & theoretical chemistryISSN
دوره 10
شماره 3 2013
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023