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dc.contributor.author이상욱-
dc.date.accessioned2019-12-04T01:58:24Z-
dc.date.available2019-12-04T01:58:24Z-
dc.date.issued2018-01-
dc.identifier.citationRSC ADVANCES, v. 8, no. 6, page. 3328-3342en_US
dc.identifier.issn2046-2069-
dc.identifier.urihttps://pubs.rsc.org/en/content/articlelanding/2018/RA/C7RA11603A#!divAbstract-
dc.identifier.urihttps://repository.hanyang.ac.kr/handle/20.500.11754/117040-
dc.description.abstractNitro-nitrito isomerization in Co(NH3)(5)NO22+ linkage isomers was investigated with a focus on the geometries, relative stabilities and chemical bonding using omega B97XD/6-31+G(d,p) to elucidate the photo salient effect in [Co(NH3)(5)NO2]NO3Cl. Different techniques like atoms in molecules (AIM), electron localization function (ELF) and natural bonding orbital (NBO) were used to gain insight into the chemical bonds of the isomers and to identify the key factors influencing their relative stabilities. The study of the ground-state potential energy surface of Co(NH3)(5)NO22+ reveals that the nitro/exo-nitrito isomerization reaction can proceed via the following two paths: (1) nitro -> TS1 (38.16 kcal mol(-1)) -> endo-nitrito -> TS2 (9.68 kcal mol(-1)) -> exo-nitrito and (2) nitro -> TS3 (41.76 kcal mol(-1)) -> exo-nitrito. Pathway (1) through endo-nitrito is the most likely isomerization mechanism because of a lower energy barrier than pathway (2). The intramolecular-resonance-assisted hydrogen bonds (N-H center dot center dot center dot O and N-H center dot center dot center dot N), the orientation of NO2, and the difference between Co-N and Co-O bond energies are identified as the key factors determining the relative stabilities of the linkage isomers. Co(NH3)(6)(3+) is less stable compared to Co(NH3)(5)NO22+ and undergoes a slight geometrical distortion from D-3d to either D-3 or S-6 characterized by a stabilization energy of similar to 750 cm(-1) at CCSD(T)/6-31+G(d,p).en_US
dc.description.sponsorshipThis research was supported by Korea Research Fellowship program and grants from the Basic Science Research Program funded by the Ministry of Science, ICT and Future Planning through the National Research Foundation of Korea (NRF-2015H1D3A1062502, NRF-2015R1C1A1A02036670, NRF-2015R1A2A2A01006445). JTM thanks Prof. Carol Parish for the support and permissions to use the facilities and computing resources of the University of Richmond and Dr Harry Ramanantoanina from the Paul Scherrer Institute in Switzerland for helpful discussion.en_US
dc.language.isoen_USen_US
dc.publisherROYAL SOC CHEMISTRYen_US
dc.subjectSOLID-STATEen_US
dc.subjectELECTRON LOCALIZATIONen_US
dc.subjectSTRUCTURAL ISOMERISMen_US
dc.subjectMOLECULAR-STRUCTUREen_US
dc.subjectCRYSTAL-STRUCTUREen_US
dc.subjectAQUEOUS-SOLUTIONen_US
dc.subjectSINGLE-CRYSTALen_US
dc.subjectISOMERIZATIONen_US
dc.subjectCOMPLEXESen_US
dc.subjectIONen_US
dc.titleTheoretical investigation on the ground state properties of the hexaamminecobalt(III) and nitro-nitrito linkage isomerism in pentaamminecobalt(III) in vacuoen_US
dc.typeArticleen_US
dc.relation.no6-
dc.relation.volume8-
dc.identifier.doi10.1039/c7ra11603a-
dc.relation.page3328-3342-
dc.relation.journalRSC ADVANCES-
dc.contributor.googleauthorMuya, Jules Tshishimbi-
dc.contributor.googleauthorChung, Hoeil-
dc.contributor.googleauthorLee, Sang Uck-
dc.relation.code2018010184-
dc.sector.campusS-
dc.sector.daehakGRADUATE SCHOOL[S]-
dc.sector.departmentDEPARTMENT OF BIONANOTECHNOLOGY-
dc.identifier.pidsulee-
dc.identifier.researcherIDJ-9027-2014-
dc.identifier.orcidhttp://orcid.org/0000-0001-9596-2349-


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