Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional …
The spectroscopic properties of the crystallized nonlinear optical molecule l-histidinium
bromide monohydrate (abbreviated as l-HBr-mh) have been recorded and analyzed by FT …
bromide monohydrate (abbreviated as l-HBr-mh) have been recorded and analyzed by FT …
Efficient π electrons delocalization in prospective push–pull non-linear optical chromophore 4-[N, N-dimethylamino]-4′-nitro stilbene (DANS): A vibrational …
A comprehensive investigation on the intramolecular charge transfer (ICT) of an efficient π-
conjugated potential push–pull NLO chromophore, 4-[N, N-dimethylamino]-4′-nitro stilbene …
conjugated potential push–pull NLO chromophore, 4-[N, N-dimethylamino]-4′-nitro stilbene …
Second and third-order nonlinear optical properties and molecular parameters of azo chromophores: Semiempirical analysis
D Avcı - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The static and frequency dependent average polarizability (〈 α〉), first-and second-
hyperpolarizabilities (〈 β〉 and〈 γ〉) and highest occupied molecular orbital (HOMO) and …
hyperpolarizabilities (〈 β〉 and〈 γ〉) and highest occupied molecular orbital (HOMO) and …
Substituent-Dependent Photoinduced Intramolecular Charge Transfer in N-Aryl-Substituted trans-4-Aminostilbenes
JS Yang, KL Liau, CM Wang… - Journal of the American …, 2004 - ACS Publications
The photochemical behavior of trans-4-(N-arylamino) stilbene (1, aryl= 4-substituted phenyl)
in solvents more polar than THF is strongly dependent on the substituent in the N-aryl group …
in solvents more polar than THF is strongly dependent on the substituent in the N-aryl group …
Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl …
SA Halim, MA Ibrahim - Journal of Molecular Structure, 2017 - Elsevier
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 …
[2, 3-b][1, 6] naphthyridine-6 (5H), 8-dione (5, MBCND) was easily and efficiently …
The fulvalenes
B Halton - European journal of organic chemistry, 2005 - Wiley Online Library
The fulvalenes are the class of hydrocarbons obtained by formally cross‐conjugating two
rings through a common exocyclic double bond. Although the first report of such a …
rings through a common exocyclic double bond. Although the first report of such a …
NLO and NBO Analysis of Sarcosine‐Maleic Acid by Using HF and B3LYP Calculations
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 …
(NLO), and natural bond orbital (NBO) analysis of sarcosine‐maleic acid (C7H11NO6) in the …
Synthesis, molecular, electronic structure, linear and non-linear optical and phototransient properties of 8-methyl-1, 2-dihydro-4H-chromeno [2, 3-b] quinoline-4, 6 (3H) …
AAM Farag, N Roushdy, SA Halim… - … Acta Part A: Molecular …, 2018 - Elsevier
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 …
carbonitrile (1) with 1, 3-cyclohexanedione afforded 8-methyl-1, 2-dihydro-4H-chromeno [2 …
Novel 2-amino-1, 3, 4-thiadiazoles and their acyl derivatives: Synthesis, structural characterization, molecular docking studies and comparison of experimental and …
M Er, G Isildak, H Tahtaci, T Karakurt - Journal of Molecular Structure, 2016 - Elsevier
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 …
thiadiazole and compare experimental results to theoretical results. For this purpose, firstly …
Intramolecular charge transfer and hydrogen bonding interactions of nonlinear optical material N-benzoyl glycine: Vibrational spectral study
Near infrared Fourier-transform Raman (NIR FT-Raman) and Fourier-transform infrared (FT-
IR) spectroscopy supported by density functional theoretical (DFT) computations have been …
IR) spectroscopy supported by density functional theoretical (DFT) computations have been …