The Structure of the Hydrides of Boron. VI. AlB<sub>3</sub>H<sub>12</sub>

Beach, J. Y.; Bauer, S. H.

doi:10.1021/ja01869a041

Cited by 27 publications

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“…Aluminum borohydride was synthesized first by Schlesinger et al in 1940 [35] and until now it has been extensively studied. [24,25,36,37] The experimental results show that the AlB 3 H 12 compound could be either of the D 3h (prismatic model) symmetry or of the D 3 (aprismatic model) symmetry. [25] To make the comparison between theoretical and experimental results, the calculated AlAB, BAB, BAH t , BAH b , AlAH t , and AlAH b average bond lengths are listed in Table 2, where H t and H b , indicate the terminal or bridge bonding of the hydrogen atom with boron or aluminum, respectively.…”

Section: Structures and Stabilitiesmentioning

confidence: 96%

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Muz

Canko

Ati̇ş³

et al. 2014

J. Comput. Chem.

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The global minimum structures of AlB3H2n (n = 0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n = 0-6) clusters are performed using the adaptive natural density partitioning method.

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Section: Structures and Stabilitiesmentioning

confidence: 96%

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Muz

Canko

Ati̇ş³

et al. 2014

J. Comput. Chem.

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“…Although the bonding configuration for the iron(III)BH 4 is not clear at present due to its extreme instability, the formation of monomeric iron(III)(BH 4 ) was evident by paramagnetic NMR results. The ligand underwent a fast fluxional behavior.…”

Section: Discussionmentioning

confidence: 97%

“…The first NMR spectroscopic evidence of hydride-bonded porphyrin complexes of BH 4 − has been presented. Although the bonding configuration for the iron(III)BH 4 is not clear at present due to its extreme instability, the formation of monomeric iron(III)(BH 4 ) was evident by paramagnetic NMR results.…”

Section: Discussionmentioning

confidence: 99%

“…1 The chemical and physical nature of tetrahydroborate complexes has been investigated in terms of ligand activation and bond configuration in catalytic transformation such as polymerization, 2 oligomerization, 3 and hydrogenation of olefins. 4 Hence the structural, analytical, and chemical characteristics of the tetrahydroborate ligand are of great importance in organotransition metal chemistry.…”

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Paramagnetic NMR Evidence for a Novel Tetrahydroboratoiron(Ⅲ) Porphyrin Complex

2003

Bulletin of the Korean Chemical Society

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“…In the past, some studies based on aluminoborane compounds have been carried out to investigate the structure and electronic properties as well as possible applications of these compounds . However, many of them are concentrated on a limited number of hydrogen, and none of these studies include any search algorithm for finding the global minimum structures on the potential energy surface of clusters.…”

Section: Introductionmentioning

confidence: 99%

Structure, Ionization, and Fragmentation of Hydrogenated Aluminoboron Clusters: Al₂B₂H_2n (n=0‐6)

2016

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This study presents a systematic investigation of the energetic and structural stabilities of Al 2 B 2 H 2n (n = 0-6) clusters. The potential energy surfaces of a series of these clusters have been explored using stochastic search algorithm based on density functional theory at the RB3LYP/6-31G level. The low-lying isomers are recalculated at the RB3LYP/6-311 + + G** level of theory, then single-point RCCSD(T) calculations are performed to compute relative energies. For the most stable isomers, the ionization potentials, HOMO-LUMO energy gaps, H 2 loss en-ergies are further analyzed. Moreover, the adaptive natural density partitioning method is used for chemical bonding analysis. The current study is also compared with the structure and electronic properties of AlB 3 H 2n and Al 3 BH 2n (n = 0-6) clusters. The results show that the stability of hydrogenated Al 2 B 2 clusters increases as more hydrogen molecules are adsorbed, while the H 2 loss energy decreases. The results agree well with available theoretical data. Computational MethodsWe used the stochastic search method, [38] which was written by our group, in order to search all the possible geometries on the potential energy surface for the Al 2 B 2 H 2n (n = 0-6) clusters. In this method, all of the atoms are placed to origin as initial geometry then each atom is kicked randomly to a new position.[a] Dr.

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The Structure of the Hydrides of Boron. VI. AlB₃H₁₂

Cited by 27 publications

References 0 publications

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Paramagnetic NMR Evidence for a Novel Tetrahydroboratoiron(Ⅲ) Porphyrin Complex

Structure, Ionization, and Fragmentation of Hydrogenated Aluminoboron Clusters: Al₂B₂H_2n (n=0‐6)

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The Structure of the Hydrides of Boron. VI. AlB3H12

Cited by 27 publications

References 0 publications

Search for the global minimum structures of AlB3H2n(n = 0 − 6) clusters

Search for the global minimum structures of AlB3H2n(n = 0 − 6) clusters

Paramagnetic NMR Evidence for a Novel Tetrahydroboratoiron(Ⅲ) Porphyrin Complex

Structure, Ionization, and Fragmentation of Hydrogenated Aluminoboron Clusters: Al2B2H2n (n=0‐6)

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The Structure of the Hydrides of Boron. VI. AlB₃H₁₂

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Search for the global minimum structures of AlB₃H₂_n(n = 0 − 6) clusters

Structure, Ionization, and Fragmentation of Hydrogenated Aluminoboron Clusters: Al₂B₂H_2n (n=0‐6)