Theoretical calculation of the adiabatic electron affinities of the monosubstituted benzaldehyde derivatives

被引:4
作者
Safi, Zaki S. [1 ]
Wazzan, Nuha [2 ]
机构
[1] Al Azhar Univ Gaza, Fac Sci, Dept Chem, POB 1277, Gaza, Palestine
[2] King Abdulaziz Univ, Fac Sci, Chem Dept, POB 4280, Jeddah 21589, Saudi Arabia
关键词
Adiabatic electron affinity (AEA); Natural spin densities; Benzaldehyde; Density Functional Theory; ab-initio methods; SET MODEL CHEMISTRY; DENSITY FUNCTIONALS; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; HYBRID; ATTACHMENT; DISPERSION; MOLECULES; ACCURACY; CAPTURE;
D O I
10.1016/j.jksus.2023.102719
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
In the current study, several computational models were examined to calculate accurate adiabatic electron affinity (AEA) of twelve m- and p-monosubstituted benzaldehyde derivatives. The examined models are as follows: (i) composite high-level ab initio (G3B3, G4, CBS-Q, and CBS-QB3), (ii) Three hybrid DFT approaches (B3LYP, CAM-B3LYP, and wB97XD) with two basis sets (6-31 + G(d,p) and 6-311++G (2df,2p)) and (iii) single point calculation using fifteen DFT approaches with 6-311++G(2df,2p) at the B3LYP/6-31 + G(d,p) geometry. Several statistical descriptors were computed to validate the calculated AEAs based on the available experimental results. Results revealed that G3B3 and CBS-QB3 are the most accurate result, while G4 and CBS-Q methods yield less accurate ones. Also, the wB97XD and CAM-B3LYP in combination with 6-311++G(2df,2p) able to calculate accurate AEAs. Low CPU time single point calculation strategy by using wb97 and wb97X approaches can compute AEAs value as accurately as G3B3 and CBS-QB3 methods. The AEAs of other several monosubstituted benzaldehydes were also predicted by using the wb97, wb97X, and wb97XD. The effect of the nature and position of substituents on the natural spin density and natural charge is also studied and discussed. & COPY; 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
引用
收藏
页数:9
相关论文
共 50 条
[31]   Effect of Electron-Withdrawing Substituents on the Epoxide Ring: An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives [J].
Grabowsky, Simon ;
Schirmeister, Tanja ;
Paulmann, Carsten ;
Pfeuffer, Thomas ;
Luger, Peter .
JOURNAL OF ORGANIC CHEMISTRY, 2011, 76 (05) :1305-1318
[32]   On energetics of proton and electron transfer of selected phenol derivatives: Theoretical investigation of radical and oxonium cations [J].
Kovacova, Andrea ;
Michalik, Martin ;
Lukes, Vladimir .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2023, 123 (24)
[33]   Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives [J].
Zhao, Caibin ;
Ge, Hongguang ;
Yin, Shiwei ;
Wang, Wenliang .
JOURNAL OF MOLECULAR MODELING, 2014, 20 (04)
[34]   Molecule Design and Theoretical Calculation of Performance of Triazine Ring Type High-energy Gas-producing Derivatives [J].
Duan Y.-J. ;
Wang J.-H. ;
Jing S.-M. ;
Wang G.-D. ;
Wu Q.-H. .
Huozhayao Xuebao/Chinese Journal of Explosives and Propellants, 2019, 42 (01) :41-47
[35]   Multi-carbazole derivatives for two-photon absorption data storage: Synthesis, optical properties and theoretical calculation [J].
Li Lin ;
Yang JiaXiang ;
Wang CaiXia ;
Hu ZhangJun ;
Tian YuPeng ;
Li Jing ;
Wang ChuanKui ;
Li Ming ;
Cheng GuangHua ;
Tang HuoHong ;
Huang WenHao ;
Tao XuTang ;
Jiang MinHua .
SCIENCE CHINA-CHEMISTRY, 2010, 53 (04) :884-890
[36]   Substituent effects on zinc phthalocyanine derivatives: A theoretical calculation and screening of sensitizer candidates for dye-sensitized solar cells [J].
Yang, Linlin ;
Guo, Lianshun ;
Chen, Qianqian ;
Sun, Huafei ;
Yan, Hui ;
Zeng, Qinghua ;
Zhang, Xianxi ;
Pan, Xu ;
Dai, Songyuan .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2012, 38 :82-89
[37]   G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines [J].
Valadbeigi, Younes ;
Farrokhpour, Hosseln ;
Tabrizchi, Mahmoud .
JOURNAL OF CHEMICAL SCIENCES, 2014, 126 (04) :1209-1215
[38]   Ferrocene Molecular Architectures Grafted on Si(111): A Theoretical Calculation of the Standard Oxidation Potentials and Electron Transfer Rate Constant [J].
Fontanesi, Claudio ;
Innocenti, Massimo ;
Vanossi, Davide ;
Da Como, Enrico .
MATERIALS, 2017, 10 (10)
[39]   A theoretical study of non-fullerene electron acceptor-based on thiophene derivatives for organic solar cells [J].
Aboulouard, Abdelkhalk ;
Atouailaa, Mohamed Kadour ;
Elhadadi, Benachir ;
Bensemlali, Meryem ;
Boulghallat, Mustapha ;
Laasri, Said ;
El Idrissi, Mohammed .
MATERIALS TODAY-PROCEEDINGS, 2022, 66 :329-334
[40]   Electron Properties of Baicalein and its Derivatives via Quantum Chemistry Calculation: The Effect of Hydroxyl-substitution at A and C Rings [J].
Li, Xiong .
LETTERS IN ORGANIC CHEMISTRY, 2024, 21 (11) :983-991