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Structural and spectroscopic characterization, electronic properties, and biological activity of the 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate
In this study, 4-(3-methoxyphenyl)piperazin-1-ium 4-(3-methoxyphenyl)piperazine-1-carboxylate monohydrate was synthesized and characterized by using...
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Ab initio electrical properties of CO2: polarizabilities, hyperpolarizabilities, and multipole moments
We present ab initio calculations of the polarizability, hyperpolarizability, quadrupole moment, and hexadecapole moment of CO 2 . Our calculations...
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity,...
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Chemical Reactivity, Topological Analysis, and Second-Order Nonlinear Optical Responses of M3O@Al12N12: A Quantum Chemical Study
AbstractThe chemical reactivity, the structural and electronic properties, static and dynamic hyperpolarizabilities of five Li 3 O@Al 12 N 12 isomers ( A – E ...
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Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study via Silico-Technique
The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this...
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Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors
BackgroundThe organic dyes with non-fullerene acceptors (NFAs) have aided in the creation of competitive organic solar cells (OSCs) with long-term...
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First Principles Investigation of the Polarizability and First Hyperpolarizability of Anhydride Derivatives
The electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of anhydride derivatives are studied using theoretical...
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Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters
AbstractThis work was inspired by a previous report (Janjua et al. J. Phys. Chem. A 113, 3576–3587, 2009) in which the nonlinear-optical (NLO)...
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Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties
ContextFullerenes are of high significance due to their unique chemical properties and various applications in technology, particularly materials...
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Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties
In this study, the computational studies of the PO 3 H 2 , CONHOH, and SO 2 H (A1–A3) molecules were investigated for optoelectronic applications on the...
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Biotransformation of 1-nitro-2-phenylethane \(\longrightarrow \) 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis
ContextNatural products and their biotransformation procedures are a powerful source of new chromophores with potential applications in fields like...
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Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment
In this paper, we present the quantum electronic study of iso-octane, based on MP2 and B3LYP methods using the 6-311++G(d,p) basis set. In addition...
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Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative
A new series of corannulene derivatives with two mixed π -conjugated bridge have been theoretically designed and investigated by means of density...
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Theoretical investigation on the adsorption of melamine in Al12/B12-N12/P12 fullerene-like nanocages: a platform for ultrasensitive detection of melamine
Surface-enhanced Raman scattering is a tool for improving the Raman signal of biomolecules using nanosized metal substrates. Nanomaterials such as...
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A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability
With the aid of ab initio calculations at the MP2 level of theory, a novel type of alkaline-earthides, namely Li(NH 3 ) 4 M (M = Be, Mg, Ca), has been...
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A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method
The furan oligomer with 1π-bridge to 5π-bridge has been appraised for optoelectronic properties, using Density Functional Theory and Time Dependent...
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Magnetic, Dielectric and Ethanol Gas Sensing Properties of Poly(o-phenylenediamine)/(MnNi)Fe2O4 Nanocomposites and Quantum Chemical Calculations of (MnNi)Fe2O4
(MnNi)Fe 2 O 4 nanoparticle was prepared by auto-combustion method and its composites with poly( o -phenylenediamine) (PoPD) were synthesized through...
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DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties
The concern of the present study is to investigate the nonlinear optical properties of superhalogen-doped borophene owing to its broad applications....
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Modulation of the Second Order Nonlinear Optical Properties of Helical Graphene Nanoribbons Through Introducing Azulene Defects or/and BN Units
The current study has obtained excellent potential nonlinear optical(NLO) materials by combining density functional theory methods with...
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Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule
In this work, a series of molecules decorated with Li atom and donor/acceptor have been theoretically designed based on bicorannulenyl molecule,...
