Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Hexagonal antiprism"'
Publikováno v:
Inorganic Chemistry. 60:12489-12497
The crystal structure of Th(BH4)4 is described. Two of the four BH4- ions are terminal and tridentate (κ3), whereas the other two bridge between neighboring ThIV centers in a κ2,κ2 (i.e., bis-bidentate) fashion. Thus, each thorium center is bound
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0654b09c597fb18e384fb7393a011c59
https://doi.org/10.1021/acs.inorgchem.1c01710
https://doi.org/10.1021/acs.inorgchem.1c01710
Publikováno v:
Physical Chemistry Chemical Physics. 22:2437-2448
The diferratetracarbaboranes Cp2Fe2C4Bn-6Hn-2 (n = 10 to 14; Cp = η5-C5H5) as well as the experimentally known C-tetramethyl derivatives Cp2Fe2C4Me4B8H8 have been studied by density functional theory methods. For the Cp2Fe2C4Me4B8H8 system, the thre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::261b954fa10a9224b6a7c8ed193e9c1a
https://doi.org/10.1039/c9cp04777h
https://doi.org/10.1039/c9cp04777h
Transformation between Hexagonal Prism and Antiprism of the Singly and Doubly Cr-Doped Ge12 Clusters
Publikováno v:
The Journal of Physical Chemistry A. 123:10721-10729
Structural transformation is a unique characteristic of atomic clusters, but it turns out very different from cluster to cluster. This theoretical study proves that the isomeric transformation between hexagonal prism and hexagonal antiprism is found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0215881cbcb88a28dae9546893a8cb04
https://doi.org/10.1021/acs.jpca.9b08052
https://doi.org/10.1021/acs.jpca.9b08052
Autor:
R. Bruce King
Publikováno v:
Molecules
Volume 25
Issue 14
Molecules, Vol 25, Iss 3113, p 3113 (2020)
Volume 25
Issue 14
Molecules, Vol 25, Iss 3113, p 3113 (2020)
The combination of atomic orbitals to form hybrid orbitals of special symmetries can be related to the individual orbital polynomials. Using this approach, 8-orbital cubic hybridization can be shown to be sp3d3f requiring an f orbital, and 12-orbital
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::51ac143282d6748945d25951d4848924
Publikováno v:
The Journal of Physical Chemistry A. 122:9886-9893
Cr nSi15- n- ( n = 1-3) clusters were investigated by using size-selected anion photoelectron spectroscopy combined with density functional theory calculations. The results show that the most stable structure of CrSi14- is of C2 v symmetry with the C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76b531d22ba6c1a14536ec2edc676681
https://doi.org/10.1021/acs.jpca.8b10588
https://doi.org/10.1021/acs.jpca.8b10588
Publikováno v:
The Journal of Physical Chemistry C. 121:11851-11861
We measured the photoelectron spectra of Nb2Sin– (n = 2–12) anions and investigated the geometric structures and electronic properties of Nb2Sin– anions and their neutral counterparts with ab initio calculations. The most stable structures of N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::957a35c78353d2d41baa173432137daa
https://doi.org/10.1021/acs.jpcc.7b01904
https://doi.org/10.1021/acs.jpcc.7b01904
Publikováno v:
Glass Physics and Chemistry. 43:115-124
Modeling of the cluster self-assembly of icosahedral structure of Sc12B185C9 (P6/mmm, hP212, V = 1641.7 A3) boride has been performed. The suprapolyhedral cluster-precursor of the crystal structure Sc12B185C9 containing 84 boron atoms that consists o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9050a0b94c6650db18605b8a809ca0e1
https://doi.org/10.1134/s1087659617020146
https://doi.org/10.1134/s1087659617020146
Publikováno v:
Nanomaterials, Vol 7, Iss 7, p 164 (2017)
Nanomaterials; Volume 7; Issue 7; Pages: 164
Nanomaterials; Volume 7; Issue 7; Pages: 164
The V-centered bicapped hexagonal antiprism structure (A), as the most stable geometry of the cationic V15+ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52783decf9f2b3f2912beb2569a2fb9f
http://www.mdpi.com/2079-4991/7/7/164
http://www.mdpi.com/2079-4991/7/7/164
Publikováno v:
Nanoscale. 6:14617-14621
Our studies show that VSi(12)(-) adopts a V-centered hexagonal prism with a singlet spin state. The addition of the second V atom leads to a capped hexagonal antiprism for V(2)Si(12)(-) in a doublet spin state. Most interestingly, V(3)Si(12)(-) exhib
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78fe1367baec3de42bd4e963c246d594
https://doi.org/10.1039/c4nr03130j
https://doi.org/10.1039/c4nr03130j
Autor:
A. N. Chekhlov
Publikováno v:
Russian Journal of Coordination Chemistry. 35:222-225
A new complex [Cs(Db18C6)2]+[FeCl4]− was prepared and studied by X-ray diffraction (orthorhombic, space groupP21212,a = 22.934 A,b= 24.024 A,c= 16.665 A,Z= 8; direct method, anisotropic full-matrix least-squares refinement,R= 0.087 for all 8800 ind
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b141870098055e36b906134c9a17f7cb
https://doi.org/10.1134/s1070328409030105
https://doi.org/10.1134/s1070328409030105