Facile synthesis, SC-XRD, spectroscopic characterization & key electronic properties of nicotinaldehyde based scaffolds

被引：1

作者：

Aiman, Ume ^{[1
]}

Adeel, Muhammad ^{[1
]}

Hussain, Amjad ^{[2
]}

Rauf, Abdul ^{[1
]}

Hussain, Shahid ^{[1
]}

Villingar, Alexander ^{[3
]}

Amin, Adnan ^{[4
]}

Munawar, Khurram Shahzad ^{[5
,6
]}

Alshehri, Saad M. ^{[7
]}

Asghar, Muhammad Adnan ^{[8
]}

机构：

[1] Gomal Univ, Inst Chem Sci, Dera Ismail Khan, Pakistan

[2] Univ Okara, Inst Chem, Okara 56300, Punjab, Pakistan

[3] Univ Rostock, Inst Chem, Dept Inorgan Chem, Albert Einstein Str, D-18059 Rostock, Germany

[4] Gomal Univ, Fac Pharm, Dera Ismail Khan, Pakistan

[5] Univ Sargodha, Inst Chem, Sargodha 40100, Pakistan

[6] Univ Mianwali, Dept Chem, Mianwali 42200, Pakistan

[7] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia

[8] Univ Educ Lahore, Dept Chem, Div Sci & Technol, Lahore, Pakistan

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2025年 / 1321卷

关键词：

Pyridine based compounds; DFT; Key electronic properties; FMO; NBO; NONLINEAR-OPTICAL PROPERTIES; CROSS-COUPLING REACTION; SENSITIZED SOLAR-CELLS; PI-A; PYRIDINE; DYES; DERIVATIVES; PREDICTION; CATALYSIS;

D O I：

10.1016/j.molstruc.2024.139744

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Currently, pyridine based derivatives (TFMPN, BPN, and APN) have been synthesized using the Suzuki Miyaura coupling reaction and their structural confirmation was ensured by various spectroscopic techniques like UV-Visible, NMR (1H and 13C), and single crystal X-ray diffraction (SC-XRD) studies. After structural elucidation the key electronic properties of the synthesized derivatives were investigated through DFT/TD-DFT approaches at the M06/6-31 G (d, p) functional. The FMOs analysis showed effective charge transmission from HOMO towards LUMO, additionally reinforced by TDM and DOS analyses. Global reactivity parameters (GRPs) verified high softness along with substantial reactivity in TFMPN, BPN, and APN. Moreover, the low values of binding energy (Eb = 1.022-1.778 eV) demonstrate a higher exciton dissociation rate along with better hole movement. Among the chromophores listed above, BPN is regarded as the best due to its lowest energy gap (4.628 eV), maximum absorption maxima (344.429 nm), and softness (0.216 eV) characteristics therefore, it exhibits effective key electronic properties among all entitled chromophores.

引用

页数：17

共 40 条

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