Skip to main content

13 Result(s)

within Physical Chemistry Remove this filter Theoretical and Computational Chemistry Remove this filter **ao-**a Jiang Remove this filter

and

  1. No Access

    Article

    Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study

    The effect of alkylphosphanyl substitutions on the PNP scaffold toward ethylene tri-/tetramerization has been explained using density functional theory (DFT). Our calculations show that different alkylphosphan...

    Haonan Fan, Fakhre Alam, Biaobiao Hao, **g Ma… in Theoretical Chemistry Accounts (2022)

  2. No Access

    Article

    Synthesis, crystal structure, redox property, and cytotoxic activity of a dinuclear cobalt(II) complex bearing a tetradentate benzimidazole ligand

    A tetradentate benzimidazole ligand cis,cis,cis,cis-2,2′,2″,2‴-(cyclopentane-1,2,3,4-tetrayl)tetrakis(1H-benzo[d]imidazole) (cttb) and its dinuclear cobalt(II) complex [Co2(cttb)Cl4]·2DMF·H2O have been synthesize...

    Rong-Kai Pan, Jiang-Li Song, Guo-Bi Li… in Monatshefte für Chemie - Chemical Monthly (2019)

  3. No Access

    Article

    A new zinc coordination polymer constructed from 4-[(8-hydroxy-5-quinolinyl)azo]-benzenesulfonic acid: synthesis, structure, and photoelectrical property

    One new supramolecular compound based on H2L (H2L = 4-[(8-hydroxy-5-quinolinyl)azo]-benzenesulfonic acid, C15H11O4N3S), [Zn3L2(OH)2(H2O)6]n (1), has been synthesized by hydrothermal technique. Compound 1 exhibits...

    Ya-Nan Luo, Hui-Ying Jiang, Zhi-Chen Liu, Li-Ying Yu, **ao-Yang Yu in Structural Chemistry (2018)

  4. No Access

    Article

    Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes

    Rapid and accurate evaluation of the O–H···O interaction energies is important because the O–H···O hydrogen bonds are ubiquitous in biosystems. In this paper, the polarizable dipole–dipole interaction model is...

    Jiao-Jiao Hao, Shu-Shi Li, **ao-Nan Jiang, **ao-Lei Li… in Theoretical Chemistry Accounts (2014)

  5. No Access

    Article

    On the determinant evaluation of quasi penta-diagonal matrices and quasi penta-diagonal Toeplitz matrices

    Recently, three computational algorithms for evaluating the determinant of quasi penta-diagonal matrices have been proposed by El-Mikkawy and Rahmo (Comput Math Appl 59:1386–1396, 2010), by Neossi Nguetchue and A...

    Yao-Lin Jiang, Ji-Teng Jia in Journal of Mathematical Chemistry (2013)

  6. No Access

    Article

    A DFT study on structure, stability, and optical property of fullerenols

    The impact of hydroxyl group adsorption on fullerene surface (namely fullerenol) has been systematically investigated in this study using the hybrid density-functional theory calculations. We find that the rel...

    **ao-Jun Li, **ao-Hui Yang, Li-Mei Song, Hong-Jiang Ren… in Structural Chemistry (2013)

  7. No Access

    Article

    The braid index of polyhedral links

    Polyhedral links have been used to model DNA polyhedra and protein catenanes. Some topological characteristics of a type of polyhedral links fabricated from a polyheron by the method of ‘n-branched curve and X-ta...

    **ao-Sheng Cheng, **aoyan Jiang, Huawei Dai in Journal of Mathematical Chemistry (2012)

  8. No Access

    Article

    Three isostructural 3D supramolecules with p-thioacetatebenzoic acid ligand: syntheses, structure characterizations, and properties

    p-Thioacetatebenzoic acid (H2L) and a combination of N-donor ligand of 4,4′-bipyridine (4,4′-bipy) with metal(II) ions give rise to three 3D supramolecules of general formula [M(HL)2(4,4′-bipy)2(H2O)2] · H2O, M =...

    Cai-Hong Zhan, **ao-Juan Wang, Zhan-Guo Jiang, Ling-**an Chen… in Structural Chemistry (2010)

  9. No Access

    Article

    Theoretical studies of the spectroscopic properties of blue emitting iridium complexes

    Electronic structures, absorptions and emissions of a series of (ppy)2Ir(acac) derivatives (ppy = 2- phenylpyridine; acac = acetoylacetonate) with fluoro substituent on ppy ligands were investigated theoretically...

    Tao Liu, Bao-Hui **a, **n Zhou, Qing-Chuan Zheng… in Theoretical Chemistry Accounts (2008)

  10. No Access

    Article

    Synthesis, crystal structure, and DNA-binding studies of a one-dimensional copper(II) polymer bridged both by oxamidate and thiocyanato ligands

    A new one-dimensional copper(II) polymer, [Cu4(dmapox)2(SCN)4(CH3OH)2] n , where dmapox is the dianion of N,N′-bis[3-(dimethylamino)propyl]oxamide, was synthesized and characteri...

    Yan-Tuan Li, Zhi-Qiang Liu, Zhi-Yong Wu, Man Jiang, **ao-Wen Li in Structural Chemistry (2008)

  11. No Access

    Article

    Synthesis, crystal structure and spectroscopic properties of two new complexes containing azido or dicyanamido bridges

    Two new complexes, [Cu(L1){N(CN)2}]·ClO4 (1) (L1 is 1,8-dimethyl-1,3,6,8,10,13-hexa-azacyclotetradecane) and [Co(L2)(N3)2]·ClO4 (2) (L2 is 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetra-azacyclotetradecane) have been s...

    Hui-Bo Zhou, Dai-Zheng Liao, Li-**n Deng, **g-Zhong Yu… in Structural Chemistry (2006)

  12. No Access

    Article

    Molecular and Supramolecular Structures of a Nickel(II)–Copper(II)–Nickel(II) Trinuclear Complex Containing a New Macrocyclic Oxamido Complex Ligand

    The title complex, [Cu(NiL)2(H2O)2](ClO4)2, has been obtained by self-assembly, where [NiL] is a new macrocyclic oxamido complex ligand. In the crystal, a new kind of supramolecular interaction between the carbon...

    **ao-Zeng Li, Bao-Lin Liu, Dai-Zheng Liao, Zong-Hui Jiang… in Structural Chemistry (2004)

  13. No Access

    Article

    Theoretical calculations of95Mo-NMR chemical shifts for compounds [MoO4−n S n ]2−

    Theoretical calculation of95Mo-NMR chemical shifts for [MoO4−n S n ]2− (n=0−4) compounds is reported here for the first time on the basis of Fenske-Hall method and Sum-Over-State...

    Sun Yue-ming, Zhu Long-geng, You **ao-zeng, Jiang Yuang-sheng in Theoretica chimica acta (1992)