Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

Gümüş, Hacer; Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

doi:10.1016/j.saa.2014.03.031

Cited by 39 publications

(6 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…From Table 6, complex 1 has higher first hyperpolarizability value than urea, but lower than pNA. Compared to our previously reported molecules [58,59], complex 1 has comparable NLO properties.…”

Section: Propertymentioning

confidence: 54%

Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Tamer

Avcı

Atalay

2015

Journal of Molecular Structure

Self Cite

View full text Add to dashboard Cite

Section: Propertymentioning

confidence: 54%

Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Tamer

Avcı

Atalay

2015

Journal of Molecular Structure

Self Cite

View full text Add to dashboard Cite

“…The HOMO is known as the electron donor orbital while, the LUMO is at a lower energy level, regarded as the electron acceptor molecular orbital 38 . The FMO energy gap is considered as a useful tool in deducing the dynamic stability and chemical reactivity of a substance 1,[39][40][41][42][43][44][45] . Table 1 manifests the energy band gap for all the studied compounds which is obtained as the difference between HOMO and LUMO energy values (E LUMO − E HOMO ).…”

Section: Resultsmentioning

confidence: 99%

Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties

Khalid

Shafiq

Umm-e-Hani

et al. 2023

Sci Rep

View full text Add to dashboard Cite

A series of derivatives (DOCD2–DOCD6) with D–π–A configuration was designed by substituting various efficient donor moieties via the structural tailoring of o-DOC6-2F. Quantum-chemical approaches were used to analyze the optoelectronic properties of the designed chromophores. Particularly, M06/6-311G(d,p) functional was employed to investigate the non-linear optical (NLO) response (linear polarizability ⟨α⟩, first (βtot) and second ($$\upgamma$$ γ tot) order hyperpolarizabilities) of the designed derivatives. A variety of analyses such as frontier molecular orbital (FMO), absorption spectra, transition density matrix (TDMs), density of states (DOS), natural bond orbital (NBO) and global reactivity parameters (GRPs) were employed to explore the optoelectronic response of aforementioned chromophores. FMO investigation revealed that DOCD2 showed the least energy gap (1.657 eV) among all the compounds with an excellent transference of charge towards the acceptor from the donor. Further, DOS pictographs and TDMs heat maps also supported FMO results, corroborating the presence of charge separation states along with efficient charge transitions. NBO analysis showed that π-linker and donors possessed positive charges while acceptors retained negative charges confirming the D–π–A architecture of the studied compounds. The λmax values of designed chromophores (659.070–717.875 nm) were found to have broader spectra. The GRPs were also examined utilizing energy band gaps of EHOMO and ELUMO for the entitled compounds. Among all the derivatives, DOCD2 showed the highest values of βtot (7.184 × 10–27 esu) and $$\upgamma$$ γ tot (1.676 × 10–31 esu), in coherence with the reduced band gap (1.657 eV), indicating future potentiality for NLO materials.

show abstract

“…These descriptors are related to frontier molecular orbitals (FMOs) and evaluated using HOMO and LUMO energy values according to the following equations [ 48 , 49 ]: Energy gap (Eg), Eg = E(LUMO) − E(HOMO) First Ionization energy (I), I = −E (HOMO) Affinity (A), A = −E (LUMO)

…”

Section: Resultsmentioning

confidence: 99%

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

Bechaieb

Alshammari

Lemine

et al. 2022

IJMS

View full text Add to dashboard Cite

In this study, we report the synthesis of a new organic–inorganic molecular salt of the clinically used antifungal drug fluconazole, (H2Fluconazole).SnCl6.2H2O. By detailed investigation and analysis of its structural properties, we show that the structure represents a 0D structure built of alternating organic and inorganic zig-zag layers along the crystallographic c-axis and the primary supramolecular synthons in this salt are hydrogen bonding, F···π and halogen bonding interactions. Magnetic measurements reveal the co-existence of weak ferromagnetic behavior at low magnetic field and large diamagnetic contributions, indicating that the synthesized material behaves mainly as a diamagnetic material, with very low magnetic susceptibility and with a band gap energy of 3.6 eV, and the salt is suitable for semiconducting applications. Extensive theoretical study is performed to explain the acceptor donor reactivity of this compound and to predict the Cl-substitution effect by F, Br and I. The energy gap, frontier molecular orbitals (FMOs) and the different chemical reactivity descriptors were evaluated at a high theoretical level. Calculations show that Cl substitution by Br and I generates compounds with more important antioxidant ability and the intramolecular charge transfer linked to the inorganic anion.

show abstract

Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

Cited by 39 publications

References 43 publications

Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Synthesis, X-ray structure, spectroscopic characterization and nonlinear optical properties of Nickel (II) complex with picolinate: A combined experimental and theoretical study

Effect of different end-capped donor moieties on non-fullerenes based non-covalently fused-ring derivatives for achieving high-performance NLO properties

New Organic–Inorganic Salt Based on Fluconazole Drug: TD-DFT Benchmark and Computational Insights into Halogen Substitution

Contact Info

Product

Resources

About