Theoretical Study of HCN and HNC Neutral and Charged Clusters

Sánchez, M.F.; Provasi, Patricio F.; Aucar, Gustavo A.; Alkorta, Ibón; Elguero, José

doi:10.1021/jp052935d

Cited by 56 publications

(41 citation statements)

References 28 publications

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“…Similar results have been reported for the linear ͑HCN͒ n clusters. 19 The calculated values obtained with the different computational methods show that the dipole moment obtained with the MP2 / 6-311+ + G͑2d ,2p͒ method are identical to the aug-cc-pVTZ ones and very similar to the M05-2x ones.…”

Section: Electronic Propertiesmentioning

confidence: 64%

“…Configuration A presents a uniform increment in the interaction energy per monomer as the size of the cluster increases, similar to the profile described for the ͑HCN͒ n and ͑HNC͒ n clusters. 19 In configuration B, the strange behavior of the trimer can be explained based on an interaction of the Be atoms with the -cloud of another molecule, as will be discussed later. Finally, the profile of configuration C indicates that the tetramer is the cluster with the larger interaction energy per monomer since the angle between each pair of interacting molecules is 90°, which is close to the ideal disposition to interact with the -cloud.…”

Section: B Clusters: Energy and Geometrymentioning

confidence: 99%

“…[17][18][19] There are very few other possibilities. One of them, based on DHBs, is schematized in Scheme 1͑b͒.The system chosen in the present article, HC ϵ CBeH, has the HB donor and acceptor groups in both extremes of the molecule and based on these characteristics can be considered an analog of HCN and HNC.…”

Section: Introductionmentioning

confidence: 99%

“…The hydrogen bonded clusters of HCN can be obtained in linear or cyclic dispositions and have shown to present cooperativity effects that have been characterized experimentally and theoretically. 4,[18][19][20] The HCCBeH molecule has been experimentally described in the laser ablation of acetylene with beryllium and characterized based on the IR spectra and density functional theory ͑DFT͒ calculations ͓B3LYP/ 6-311G͑d͔͒. 21 …”

Section: Introductionmentioning

confidence: 99%

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Dihydrogen bond cooperativity in (HCCBeH)n clusters

Alkorta¹,

Elguero²,

Solimannejad³

2008

The Journal of Chemical Physics

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A theoretical study has been carried out on the clusters formed by the association of ethynylhydroberyllium ͑HCϵ CBeH͒ monomers. The monomer presents a linear disposition with a dipole moment of 0.94 D. Clusters from two to six monomers have been calculated for three different configurations ͑linear, cyclic with dihydrogen bonds, and cyclic with hydrogen bonds to the -cloud͒, the third one being the most stable. The electronic properties of the clusters have been analyzed by means of the atoms in molecules and natural bond orbitals methodologies. Cooperative effects, similar to the ones described for standard hydrogen bonded clusters, are observed in those configurations where dihydrogen bonds are the main interacting force.

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Section: Electronic Propertiesmentioning

confidence: 64%

Section: B Clusters: Energy and Geometrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Dihydrogen bond cooperativity in (HCCBeH)n clusters

Alkorta¹,

Elguero²,

Solimannejad³

2008

The Journal of Chemical Physics

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“…Como esperado, a energia proveniente do potencial de troca de spins (E Ex (12) ) é sempre positiva, por se tratar de um termo repulsivo derivado do princípio da exclusão de Pauli. Embora o sistema (f) apresente uma contribuição ínfima de -1,71 kcal/mol para a energia eletrostática E (12) C,Resp , comparativamente os valores de -1,51 e -1,26 kcal/mol relacionados aos termos das energias de dispersão E D (20) 129 Canuto et al, 130 Frontera et al, 131 Parra et al 132 e em recente comunicação de Bauer e Spange.…”

Section: Métodos Teóricos De Decomposição De Energiaunclassified

SAPT: ligação de hidrogênio ou interação de van der Waals?

Oliveira¹,

Araújo²

2012

Quím. Nova

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Recebido em 24/11/11; aceito em 27/6/12; publicado na web em 17/9/12 SAPT: HYDROGEN BOND OR van der WAALS INTERACTION? It is through the application of an electronic partition approach called Symmetry-Adapted Perturbation Theory (SAPT) that the nature of hydrogen bonds and van der Waals interactions can be unveiled according to the contribution of electrostatic, charge transfer, exchange repulsion, polarization, and dispersion terms. Among these, electrostatic partition governs the formation of the hydrogen bonds, whose energies are arguably high. However, the weakness of the interaction strength is caused by dispersion forces, whose contribution decisively lead to the stabilization of complexes formed via van der Waals interactions. Keywords: hydrogen bonds; van der Waals interactions; SAPT. INTRODUÇÃOFisicamente, as interações fortes, fracas, eletromagnéticas e gravitacionais governam o contato entre as partículas.1 Destas, é bem estabelecido pela cromodinâmica quântica que as interações fortes ocorrem entre prótons e nêutrons através da ação dos quarks e glúons, 2 cujo resultado é a formação do núcleo atômico denso e compacto. Presente em nível nuclear, as interações fracas são 10 13 menos intensas e são caracterizadas pelas manifestações dos bósons W (Weak nuclear force) e Z (Zero).3 Interações eletromagnéticas são típicas de partículas elementares carregadas 4 e são 10 2 mais fracas em relação às interações fortes. Por fim, a geometrodinâmica estabelece que as interações gravitacionais são 10 42 mais amenas e estão presentes em sistemas com massas macroscopicamente mensuráveis, 5 como estrelas, galáxias e todo o universo. No cerne da química atômico--molecular, as interações consideradas fracas com características puramente eletrostáticas são as mais importantes, pois os sistemas são interpretados como sendo ligados 6,7 e não covalentes, 8,9 e nestas circunstâncias átomos formam as ligações químicas 10 e moléculas atingem condições eletrônicas propícias para formarem estruturas intermoleculares estáveis. As interações intituladas de van der Waals foram assim concebidas em reconhecimento ao físico neerlândes Johannes Diederik van der Waals pelos seus estudos com substâncias gasosas e líquidas, em uma proposta que objetivava a otimização dos modelos de Boyle e Charles 54 através da descrição do tamanho molecular e a força intermolecular atuante, a qual é composta pelas contribuições de Keesom (interação entre dipolo permanente--dipolo permanente), 55 Debye (interação entre dipolo permanente--dipolo induzido) 56 e London (interação entre dipolo induzido-dipolo induzido). 57 As interações de van der Waals têm sido foco de muitos pesquisas, principalmente no aprimoramento de alguns métodos que falham na captura dos efeitos provenientes das forças de dispersão. 58As ligações de hidrogênio ou interações de van der Waals são, de fato, alicerces de suma importância para a Biologia, Medicina, Química, Engenharia, Física 59 e áreas correlatas. Entretanto, dentro da comunidade científica ainda persiste um intenso deba...

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Topological Properties of the Electron Distribution in Hydrogen‐bonded Systems

Mata

Alkorta

Espinosa

et al. 2007

The Quantum Theory of Atoms in Molecules

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The hydrogen bond (HB) is the most important weak interaction found in nature. It is responsible for the three dimensional shape of biopolymers (proteins and nucleic acids) and for the structure of water, in both the liquid and solid phases. Life processes extensively use the making and breaking of HBs as part of concatenated reactions involving huge amounts of biomolecules. In addition, it has profound implications in the mode of action of drugs and in molecular packing, recognition, and crystal engineering [1].In the literature, the moieties involved in HB interaction are usually identified as hydrogen donor (or electron acceptor) and hydrogen acceptor (or electron donor). In this chapter the donor (D) and acceptor (A) terms are schematically represented as DaHÁÁÁA.The HÁÁÁA interaction distance d(HÁÁÁA) varies from 1.2 to 2.5 Å (or up to 3.0 Å , depending of the criteria used). This is not true for covalent bonds, for which the range is much smaller. Dependence of hydrogen bond properties on the internuclear distance can, therefore, be clearly observed for hydrogen bonds (HBs), as shown by the DaH bond distance, which seems to depend on d(HÁÁÁA). The mutual dependence of bond distances on both sides of the hydrogen atom can easily be understood in terms of the bond-order model proposed by Pauling, which assumes a total valence equal to 1 for the hydrogen atom involved in the HB interaction [2][3][4][5].Similar dependencies have been found for the electron-density properties from application of QTAIM methodology to the hydrogen bond. Topological analysis of rðrÞ was initially used to identify the presence of HB interactions. Thus, characterization of CaHÁÁÁO hydrogen bonds has been used to generalize a set of criteria to establish the presence of hydrogen-bonding interactions based on the QTAIM theory [6]. These criteria have been applied to the study of other hydrogen bonds apart from CaHÁÁÁO interactions, and a further extension has been 425

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Theoretical Study of HCN and HNC Neutral and Charged Clusters

Cited by 56 publications

References 28 publications

Dihydrogen bond cooperativity in (HCCBeH)n clusters

Dihydrogen bond cooperativity in (HCCBeH)n clusters

SAPT: ligação de hidrogênio ou interação de van der Waals?

Topological Properties of the Electron Distribution in Hydrogen‐bonded Systems

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