Yinghong Sheng, Ph.D. Department of Chemistry & Mathematics College of Arts & Sciences Florida Gulf Coast University 10501 FGCU Blvd. South Fort Myers, FL 33965 Tel: 239-590-7636 E-mail: ysheng@fgcu.edu

An exciting and challenging aspect of computational chemistry is to develop inter-disciplinary projects that integrate state-of-the-art computational chemistry methods with biological, environmental, and material sciences.

My research experience includes study of (1) the structure-property relationships of nonlinear optical (NLO) materials and aromatic systems; (2) the reaction mechanisms of organic chemical reactions, homogeneous catalytic polymerization, cycloisomerization, dihydroxylation of olefins; (3) the molecular structures and the nature of interactions in weakly interacting systems; (4) photochromism.

Computational Chemistry is a versatile and economical tool for different applications. It provides valuable data regarding the structure and interaction of molecules in different systems. The facility requirement for conducting computational studies is less demanding than setting up an experimental lab.

You can do your experiments on a PC cluster, or even on a single PC. It provides undergraduate or graduate students a platform to learn the fundamental computational methods and skills.

Some selected publications:

I. Articles published Since 2001

(1) Heather D. Bean, Yinghong Sheng, James P. Collins, Jerzy Leszczynski, and Nicholas V. Hud “Formation of a β-Pyrimidine Nucleoside by a Free Pyrimidine Base and Ribose in a Plausible Prebiotic Reaction”, J. Am. Chem. Soc. Communications. 2007, 129, 9556.

(2) Yinghong Sheng, Jerzy Leszczynski, Thuc-Quyen Nguyen, Anu Bamgbelu “Theoretical Study on the Structure and Property Relationship of the Cationic Conjugated Polyelectrolytes”, Structural Chemistry, 2007, in press.

(3) Shuguang Wang, Yinghong Sheng, Manliang Feng, Lei Wang, Jerzy Leszczynski, Hiroyasu Tachikawa, and Hongtao Yu “Light-Induced Cytotoxicity of 16 Polycyclic Aromatic Hydrocarbons on the US EPA Priority Pollutant List in Human Skin HaCaT Keratinocytes: Relationship between Phototoxicity and Excited State Properties”, Environmental Toxicology, 2007, 22(3), 318-327.

(4) Yinghong Sheng, Jerzy Leszczynski “Theoretical Study of the Regioselectivity of the Cycloaddition Reaction between Cyclopentadiene and Methyleneketene”, Tetrahedron, 2006, 62(29), 7014.

(5) Yinghong Sheng, Szczepan Roszak, and Jerzy Leszczynski, “The Molecular Structures and Nature of Interactions in N₂H⁺-He_n (n = 1 - 12) Complexes”, Mol. Phys. 2005, 103, 1091.

(6) Zhe Quan; Yaru Song; Andrea Saulsberry; Yinghong Sheng; Yi-Ming Liu. “Capillary Electrophoresis for Diastereomers of (R,S)-Tetrahydroisoquinoline-3-Carboxylic Acid Derivatized with (R)-4-Nitro-7-(3-Aminopyrrolidin-1-yl)-2,1,3-Benzoxadiazole: Effect of Molecular Geometries.” Journal of Chromatographic Science, 2005, 43(3), 121-125.

(7) Zhe Quan, Yaru Song, Gladys Peters, Ming Shengwu, Yinghong Sheng, Huey-Min Hwang, and Yi-Ming Liu, “Chiral CE Separation of Dopamine Derived Neurotoxins”, Analytical Sciences, 2005, 21(2), 115-9.

(8) Yinghong Sheng, Szczepan Roszak, and Jerzy Leszczynski, “Microsolvation of N₂H⁺: The nature of interactions in N₂H⁺-(H₂)_n (n = 1 - 14) complexes”, J. Chem. Phys., 2004, 120, 4324.

(9) Yinghong Sheng, Yun-Dong Wu, Jerzy Leszczynski, "A Theoretical Study of the Ring-Opening of Metallacyclobutene Derived from the Addition of Acetylene to Molybdenum Alkylidenes", Organomatallics, 2004, 23, 3189.

(10) Yinghong Sheng, Jerzy A. Leszczynski, Antonio A. Garcia, Rohit Rosario, Devens Gust, Joseph Springer, “Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans: Substituent and Solvent Effects”, J. Phys. Chem. B, 2004, 108, 16233.

(11) Yinghong Sheng and Jerzy Leszczynski, “Theoretical Study of the Substituent and Solvent Effects on the Molecular Structures, Absorption and Emission Spectra of Spiropyrans” Collection of Czechoslovak Chemical Communications, 2004, 69, 47.

(12) Yinghong Sheng, Ramaiyer Venkatraman, Józef S. Kwiatkowski, Joanna Majewska and Jerzy Leszczynski, ^“A DFT and MP2 Study on the Molecular Structure, Vibrational Raman and Infrared Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds”, Structural Chemistry, 2003, 20, 511.

(13) Yinghong Sheng and Jerzy Leszczynski, “A Comprehensive Computational Study on OCH⁺-Rg (Rg = He, Ne, Ar, Kr, Xe ) Complexes”, Collection of Czechoslovak Chemical Communications, 2003, 68, 489.

(14) Yinghong Sheng, Djamaladdin G. Musaev, Frank, E. McDonald and Keiji Morokuma, “Computational Studies of Tungsten-Catalyzed endo-Selective Cycloisomerization of 4-Pentyn-1-ol”, J. Am. Chem. Soc., 2002, 124, 4149.

(15) Yinghong Sheng, Robert W. Gora, Malgorzata Kaczorowska, Szczepan Roszak,and Jerzy Leszczynski, “The molecular structures, energetics, and nature of interactions in Ar_n-N₂H⁺ (n=1-12) complexe”, J. Phys. Chem., 2002, 106, 11162.

(16) Yinghong Sheng and Jerzy Leszczynski, “Molecular Structures and Properties of N₂H⁺-X (X=He, Ne, Ar, Kr, Xe and H₂) Complexes”, J. Phys. Chem., 2002, 106, 12095.

(17) Ying-Hong Sheng, Yun-Dong Wu, "Theoretical Studies on Acetylene Addition to Molybdenum Alkylidenes: The preference of a-and badditions", J. Am. Chem. Soc., 2001, 123, 6662.

II. Conference Presentations

(1) Yinghong Sheng, Jerzy Leszczynski, “Theoretical Study of the Photochemistry of Spiropyrans” 6th Southern School on Computational Chemistry, pp99, Jackson, Mississippi, April 7-8, 2006.

(2) Floyd A. Fayton Jr.^†, Yinghong Sheng, Jerzy Leszczynski, “Computational study on the mechanism of the cycloadition reaction between methyleneketene and cyclopetadiene” The Computational Center for Molecular Structure and Interactions (CCMSI) Summer Institute, Jackson, MS, June 5 – July 30, 2005. (^† Floyd A. Fayton Jr. won the Third Place Prize of the Student Presentation.)

(3) Jason Ford-Green^‡, Ayourinde Hassan, Yinghong Sheng, “DFT Study on the Reaction Mechanism of the 1,3-Dipolar Cycloaddition between Ethane and Nitrile Oxide”, 13^th International Conference on Current Trends in Computational Chemistry, pp53, Jackson, Mississippi, November 12-13, 2004. (^‡ Jason Ford-Green won the First Place Prize of the Best Student Poster.)

(4) Jason Ford-Green, Ayourinde Hassan, Yinghong Sheng, “DFT Study on 1,3-Dipolar Cycloaddition between Ethane and Nitrile Oxide”, 2004 Annual Biomedical Research Conference for Minority Students (ABRCMS), G35, Dallas, Texas, November 10 - 13, 2004.

(5) Jason Ford-Green, Ayourinde Hassan, Yinghong Sheng, “DFT Study on 1,3-Dipolar Cycloaddition between Ethane and Nitrile Oxide”, Computational Center for Molecular Structure and Interactions 2004 Summer Institute, pp6, Biloxi, Mississippi, July 29, 2004.

(6) Yinghong Sheng, Ray Butcher, Haijun Jiao, Bakhtiyor Rasulev, Jiande Gu, Jerome Karle, and Jerzy Leszczynski, “Novel Aromatic 7,8-Diazapentalenes” 4th Southern School on Computational Chemistry, pp105, Orange Beach, Alabama, March 26-27, 2004.