the highest-energy occupied orbital or lowest-energy unoccupied orbital in a molecule. Such orbitals have a large influence on chemical properties
Examples of 'frontier orbital' in a sentence
frontier orbital
The frontier orbital energy and atomic net charges were discussed.
Jin-Xia Mu, Ming-Yan Yang, Zhao-Hui Sun, Cheng-Xia Tan, Jian-Quan Weng, Hong-Ke Wu,Xing-Hai Liu 2015, 'Synthesis, Crystal Structure and DFT Studies of 8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine',Crystalshttp://www.mdpi.com/2073-4352/5/4/491. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The molecular total energies and frontier orbital analysis are also discussed.
Jin-Hui Zhou, Liang-Wen Zheng, Mao-Cai Yan, Mao-Jian Shi, Jing Liu, Guo-Qiang Shangguan 2017, 'Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate',Journal of Chemistryhttp://dx.doi.org/10.1155/2017/6537402. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The frontier orbital energy and atomic net atomic charges of the tautomers were presented.
Anamika Sharma, Yahya E. Jad, Hazem A. Ghabbour, Beatriz G. de la Torre, Hendrik G.Kruger, Fernando Albericio, Ayman El-Faham 2017, 'Synthesis, Crystal Structure and DFT Studies of 1,3-Dimethyl-5-propionylpyrimidine-2,4,6(1H,3H,5H)-trione',Crystalshttp://www.mdpi.com/2073-4352/7/1/31. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
The adsorption energy, charge transfer, and molecular frontier orbital of the adsorption system were also analyzed.
Jia Lu, Xiaoxing Zhang, Xiaoqing Wu, Ziqiang Dai, Jinbin Zhang 2015, 'A Ni-Doped Carbon Nanotube Sensor for Detecting Oil-Dissolved Gases in Transformers',Sensorshttp://www.mdpi.com/1424-8220/15/6/13522. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Furthermore, it was found to activate the benzene ring by reducing the frontier orbital energy gap substantially.
Kalpana Ayyavoo, Akilandeswari Lakshminarayanan 2017, 'Structural and electronic effects of cation binding (Li+, Na+, K+, Mg2+ and Ca2+)to the π system of the (η6-benzene)-Cr(Co)3 complex: A theoretical study', Journal of the Serbian Chemical Societyhttp://www.doiserbia.nb.rs/img/doi/0352-5139/2017/0352-51391700063K.pdf. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Focus was placed on geometries, frontier orbital energies and the energies of the firstallowed electronic excitations.
Aleksandra V. Denisova, Julius Tibbelin, Rikard Emanuelsson, Henrik Ottosson 2017, 'A Computational Investigation of the Substituent Effects on Geometric, Electronic,and Optical Properties of Siloles and 1,4-Disilacyclohexa-2,5-dienes', Moleculeshttp://www.mdpi.com/1420-3049/22/3/370. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
Molecular information such as net charges, values of frontier orbital energies, composition, proportions and bonding contribution were obtained and analyzed.
Gideon A. Shallangwa, Adamu Uzairu, Victor O. Ajibola, Hamza Abba 2014, 'DFT and PM3 Computational Studies of the Reaction Mechanism of the Oxidation of L-Tyrosineby Iodine in the Gas Phase', Aceh International Journal of Science and Technologyhttp://jurnal.unsyiah.ac.id/AIJST/article/view/1485. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)
This overview of neutrophil combustive microbicidal action takes the perspectives of spin conservation and bosonic-fermionic frontier orbital considerations.
Robert C. Allen 2015, 'Neutrophil Leukocyte: Combustive Microbicidal Action and Chemiluminescence', Journal of Immunology Researchhttp://dx.doi.org/10.1155/2015/794072. Retrieved from DOAJ CC BY 4.0 (https://creativecommons.org/licenses/by-sa/4.0/legalcode)