| dc.contributor.author | Ivanov, Daniil M. | |
| dc.contributor.author | Kinzhalov, Mikhail A. | |
| dc.contributor.author | Novikov, Alexander S. | |
| dc.contributor.author | Ananyev, Ivan V. | |
| dc.contributor.author | Romanova, Anna A. | |
| dc.contributor.author | Boyarskiy, Vadim P. | |
| dc.contributor.author | Haukka, Matti | |
| dc.contributor.author | Kukushkin, Vadim Yu. | |
| dc.date.accessioned | 2017-03-17T07:25:12Z | |
| dc.date.available | 2018-01-18T22:45:10Z | |
| dc.date.issued | 2017 | |
| dc.identifier.citation | Ivanov, D. M., Kinzhalov, M. A., Novikov, A. S., Ananyev, I. V., Romanova, A. A., Boyarskiy, V. P., Haukka, M., & Kukushkin, V. Y. (2017). The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes. <i>Crystal Growth and Design</i>, <i>17</i>(3), 1353-1362. <a href="https://doi.org/10.1021/acs.cgd.6b01754" target="_blank">https://doi.org/10.1021/acs.cgd.6b01754</a> | |
| dc.identifier.other | CONVID_26497294 | |
| dc.identifier.other | TUTKAID_72711 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/53296 | |
| dc.description.abstract | The dihalomethane–halide H2C(X)–X···X– (X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)═NHC6H2Me2NH2}]X•CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader’s QTAIM analysis (M06/DZP-DKH level of theory) confirmed the H2C(X)–X···X– halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)–X···X– is in the 1.9–2.8 kcal/mol range. | |
| dc.language.iso | eng | |
| dc.publisher | American Chemical Society | |
| dc.relation.ispartofseries | Crystal Growth and Design | |
| dc.subject.other | halogen bonding | |
| dc.subject.other | dihalomethanes | |
| dc.title | The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes | |
| dc.type | article | |
| dc.identifier.urn | URN:NBN:fi:jyu-201703011547 | |
| dc.contributor.laitos | Kemian laitos | fi |
| dc.contributor.laitos | Department of Chemistry | en |
| dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
| dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
| dc.date.updated | 2017-03-01T07:15:04Z | |
| dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.format.pagerange | 1353-1362 | |
| dc.relation.issn | 1528-7483 | |
| dc.relation.numberinseries | 3 | |
| dc.relation.volume | 17 | |
| dc.type.version | acceptedVersion | |
| dc.rights.copyright | © 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher. | |
| dc.rights.accesslevel | openAccess | fi |
| dc.relation.doi | 10.1021/acs.cgd.6b01754 | |
| dc.type.okm | A1 | |
