The static and frequency dependent average polarizability (〈 α〉), first-and second-
hyperpolarizabilities (〈 β〉 and〈 γ〉) and highest occupied molecular orbital (HOMO) and …

New derivative of heteroannulated chromone identified as 5-methyl-8 H-benzo [h] chromeno
[2, 3-b][1, 6] naphthyridine-6 (5H), 8-dione (5, MBCND) was easily and efficiently …

A new strategy for optimizing the first hyperpolarizability based on the concept of a
modulated conjugated path in linear molecules is investigated. A series of seven novel …

We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical
(NLO), and natural bond orbital (NBO) analysis of sarcosine‐maleic acid (C7H11NO6) in the …

Base catalysed ring opening ring closure (RORC) reaction of 6-methylchromone-3‑
carbonitrile (1) with 1, 3-cyclohexanedione afforded 8-methyl-1, 2-dihydro-4H-chromeno [2 …

This study aims to synthesize and characterize compounds containing 2-amino-1, 3, 4-
thiadiazole and compare experimental results to theoretical results. For this purpose, firstly …

The calculation of molecular hyperpolarizability, molecular frontier orbital energies of some
donor‐acceptor oxadiazoles (5a–f, 8a–f, and 9a–f) have been investigated using ab initio …

Series of highly polar stilbene (1a–e), diphenylbutadiene (2a–c) and
phenylethenylthiophene (3a–c) derivatives were prepared via Horner–Wadsworth–Emmons …

Density functional theory (DFT) and time-dependent DFT calculations have been employed
to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin–fullerene …

A series of new 4 H-pyran-4-ylidene donor-based chromophores with a thiophene ring in the
spacer has been synthesized. The linear and nonlinear optical (NLO) properties of these …