Intermolecular interactions in organic crystals: gaining insight from electronic structure analysis by density functional theory
CrystEngComm Pub Date: 2014-04-15 DOI: 10.1039/C4CE00411F
Abstract
Conceptual density functional theory is exploited to extend the HSAB (hard and soft acids and bases) principle for investigating the locality and regioselectivity of intermolecular interactions in organic crystals. Local hardness and softness, facilitated by Hirshfeld analysis, appear to quantitatively characterize the strength of intermolecular interactions.
Recommended Literature
- [1] Evolution of calcium phosphate precipitation in hanging drop vapor diffusion by in situRaman microspectroscopy Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-MoralesCrystEngComm, 2013,15, 2206-2212 10.1039/C2CE26556G
- [2] Emulsifier-free, organotellurium-mediated living radical emulsion polymerization (emulsion TERP) of styrene: poly(dimethylaminoethyl methacrylate) macro-TERP agent? Yukiya KitayamaPolym. Chem., 2014,5, 2784-2792 10.1039/C3PY01539D
- [3] Esterase-responsive polymeric prodrug-based tumor targeting nanoparticles for improved anti-tumor performance against colon cancer? Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun CaoRSC Adv., 2016,6, 42109-42119 10.1039/C6RA05236C
- [4] Establishing plasmon contribution to chemical reactions: alkoxyamines as a thermal probe? Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. MarqueChem. Sci., 2021,12, 4154-4161 10.1039/D0SC06470J
- [5] Evidence for the intrinsic nature of band-gap states electrochemically observed on atomically flat TiO2(110) surfaces? Shintaro Takata,Yoshihiro MiuraPhys. Chem. Chem. Phys., 2014,16, 24784-24789 10.1039/C4CP03280B
- [6] Evolution of important glucosinolates in three common Brassica vegetables during their processing into vegetable powder and in vitro gastric digestion Nan Fu,Naphaporn Chiewchan,Xiao Dong ChenFood Funct., 2020,11, 211-220 10.1039/C9FO00811J
- [7] Excimer–monomer switch: a reaction-based approach for selective detection of fluoride? Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi CaoAnalyst, 2014,139, 3588-3592 10.1039/C4AN00522H
- [8] Excellent humidity sensor based on ultrathin HKUST-1 nanosheets? Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu ChenRSC Adv., 2021,11, 192-197 10.1039/D0RA08354B
- [9] Establishing new scaling relations on two-dimensional MXenes for CO2 electroreduction? Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei SehJ. Mater. Chem. A, 2018,6, 21885-21890 10.1039/C8TA06567E
- [10] Fe(iii)-mediated isomerization of α,α-diarylallylic alcohols to ketones via radical 1,2-aryl migration? Ziyang Deng,Changwei Chen,Sunliang CuiRSC Adv., 2016,6, 93753-93755 10.1039/C6RA20007A
Journal Name：CrystEngComm
research_products
-
CAS no.: 89640-58-4
![1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol](https://ossimg.kuujia.com/scimg/1271000/1270529-38-8x500.png)
![N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide](https://ossimg.kuujia.com/scimg/1444500/1444113-98-7x500.png)
![2,2-Difluoro-3-[methyl(2-methylbutyl)amino]propanoic acid](https://ossimg.kuujia.com/scimg/2138500/2138166-62-6x500.png)
![2-(1H-indol-3-yl)-N-{[6-(thiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}acetamide](https://ossimg.kuujia.com/scimg/2034500/2034271-14-0x500.png)