Yinghong Sheng, Ph.D. Assistant Professor of Chemistry Department of Chemistry & Mathematics Florida Gulf Coast University 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; (5) Stimuli-Responsive Materials; (6) Chemical Sensors.

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. Peer-Reviewed Articles since 2001

(1) Yinghong Sheng, Heather D. Bean, Irena Mamajanov, Nicholas V. Hud and Jerzy Leszczynski, “A Comprehensive Investigation of the Energetics of Pyrimidine Nucleoside Formation in a Model Prebiotic Reaction”, J. Am. Chem. Soc. 2009, 131, 16088.

(2) Zhe Quan, Yinghong Sheng, “Determination of Derivatized Urea in Exhaled Breath Condensate by Liquid Chromatography-Tandem Mass Spectrometry”, Journal of Chromatographic Science, 2009, in press.

(3) Chao Deng, Xiao-Peng Wu, Xiao-Ming Sun, Yi Ren*, Ying-Hong Sheng* “Neutral hydrolyses of carbon disulfide: An ab initio study of water catalysis” J. Comput. Chem. 2009, 30, 285.

(4) Min Yu, Marek W. Urban, Yinghong Sheng, and Jerzy Leszczynski “Molecular Recognition at Methyl Methacrylate/n-Butyl Acrylate(MMA/nBA) Monomer Unit Boundaries of Phospholipids at p-MMA/nBA Copolymer Surfaces” Langmuir 2008, 24, 10382.

(5) 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.

(6) 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, 18, 827.

(7) 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.

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

(9) 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.

(10) 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.

(11) 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.

(12) 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.

(13) 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.

(14) 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.

(15) 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.

(16) 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.

(17) 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.

(18) 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.

(19) 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.

(20) 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.

(21) 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 “Comprehensive Investigation of the Energetics of Pyrimidine Nucleoside Formation in a Model Prebiotic Reaction”, the 238^th American Chemical Society National Meeting, Washington DC, August 14-21, 2009.

(2) Marielys Figueroasierra, Yinghong Sheng, Jose Barreto “A Computational study on a HS^- Sensing Reaction which Utilizes a Pyrylium Derivative”, The 85th Annual American Chemical Society, Florida Section, Kissimmee, FL, United States, May 14-16, 2009.

(3) Marielys Figueroasierra, Yinghong sheng, “Theoretical Study on a New Chromo-chemodosimeter Selective for Sulfide Anion”, Research Day, Florida Gulf Coast University, April 24, 2009.

(4) Yinghong Sheng, Heather D. Bean, James P. Collins, Nicholas V. Hud and Jerzy Leszczynski “A Comprehensive Investigation of Reaction Between Ribose and the Free Pyrimidine Bases: Verification of Possibility of the Formation of Pyrimidine Nucleosides under Plausible Prebiotic Reaction Conditions” International Symposium on Stimuli-Responsive Materials, pp26, Hattiesburg, Mississippi, October 28-29, 2008.

(5) Min Yu, Marek W. Urban , Yinghong Sheng, Jerzy Leszczynski “Molecular Recognition at Methyl Methacrylate/n-Butyl Acrylate(MMA/nBA) Monomer Unit Boundaries of Phospholipids at p-MMA/nBA Copolymer Surfaces” International Symposium on Stimuli-Responsive Materials, pp29, Hattiesburg, Mississippi, October 28-29, 2008.

(6) Min Yu, Marek W. Urban, Yinghong Sheng, and Jerzy Leszczynski “Phospholipid Molecular Recognition at the Monomer Boundaries of CopolymerSurfaces; Spectroscopic and Ab Initio Studies” 17^th International Conference on Current Trends in Computational Chemistry, pp176, Jackson, Mississippi, October 31-November 1, 2008.

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

(8) 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.)

(9) 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.)

(10) 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.

(11) 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.

(12) 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.

(13) Yinghong Sheng, Szczepan Roszak, and Jerzy Leszczynski, “The Molecular Structures and Nature of Interactions in N₂H⁺-X_n (X = He, Ne, n=1-17) Complexes” 3rd Southern School on Computational Chemistry, pp68, Orange Beach, Alabama, March 28-29, 2003.

(14) Demarcio Reed, Yinghong Sheng, and Jerzy Leszczynski, “Theoretical Study on Thermal Conversion of Benzopyran: Subsituent and Solvent Effects” 12^th International Conference on Current Trends in Computational Chemistry, pp149, Jackson, Mississippi, October 31- November 1, 2003.

(15) Yinghong Sheng, Ray Butcher, Bakhtiyor Rasulev, Jerome Karle, and Jerzy Leszczynski, 12^th International Conference on Current Trends in Computational Chemistry, pp160, Jackson, Mississippi, October 31- November 1, 2003.

(16) Latasha Salter, Yinghong Sheng and Jerzy Leszczynski, “A CASSCF Study on the Mechanism of C-O Cleacage in Pyran” Computational Center for Molecular Structure and Interactions 2002 Summer Institute, Orange Beach, Alabama, July 31, 2002.

(17) Yinghong Sheng and Jerzy Leszczynski, “Molecular Structures and Properties of N₂H⁺-X (X=He, Ne, Ar, Kr, Xe and H₂) Complexes”, Second Southern School on Computational Chemistry, pp63, Orange Beach, Alabama, March 22-23, 2002.

(18) Yinghong Sheng, Szczepan Roszak, and Jerzy Leszczynski, “The Molecular Structures and Nature of Interactions in N₂H⁺-Ne_n (n = 1 - 12) Complexes”, 11^th International Conference on Current Trends in Computational Chemistry,pp138, Jackson, Mississippi, November 1-2, 2002.

(19) Yinghong Sheng, Ramaiyer Venkatraman, Józef S. Kwiatkowski, Joanna Majewska and Jerzy Leszczynski, “Theoretical Study on the Molecular Structures and Vibrational Spectra of Halogenosubstituted Phosphoryl and Their Thio-analogs”, 11^th International Conference on Current Trends in Computational Chemistry,pp139, Jackson, Mississippi, November 1-2, 2002.

(20) Yinghong Sheng and Jerzy Leszczynski, “A Comprehensive Theoretical Study on the Reaction Mechanisms of the Inversion Reaction Between Spiropyrans and Merocyanines and the Racemization of Spiropyrans”, 11^th International Conference on Current Trends in Computational Chemistry, pp140, Jackson, Mississippi, November 1-2, 2002.

(21) Yinghong Sheng; Djamaladdin G. Musaev,; Subba K. Reddy; Frank E. McDonald; Keiji Morokuma,  “Theoretical studies of tungsten catalytized endo- and exo-selective cyclization of 1-alkyn-5-ol”.  Abstracts of Papers, 222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001.

(22) Yinghong Sheng, Robert W. Gora, Malgorzata Kaczorowska, Szczepan Roszak,and Jerzy Leszczynski, “The Molecular Structures and Nature of Interactions in N₂H⁺-Arn (n = 1 - 12) Complexes”, 10^th International Conference on Current Trends in Computational Chemistry, pp210, Jackson, Mississippi, November 1-3, 2001.

(23) Yinghong Sheng, Szczepan Roszak, and Jerzy Leszczynski, “The Molecular Structures and Nature of Interactions inN₂H⁺-(H₂)_n (n = 1 - 12) Complexes”, 10^th International Conference on Current Trends in Computational Chemistry, pp211, Jackson, Mississippi, November 1-3, 2001.

(24) Ying-Hong Sheng, and Yun-Dong Wu, “Theoretical Studies on Acetylene Addition to Molybdenum alkylidenes: The Preference of alpha- and beta-Additions”, Workshop on Computational Chemistry, Hong Kong, Feb 21-23, 2000.

(25) Yun-Dong Wu and Ying-Hong Sheng, “Theoretical Studies on Ring-Opening of Metallacyclobutenes Derived from Acetylene Addition to Molybdenum Alkylidenes”, Workshop on Computational Chemistry, Hong Kong, Feb 21-23, 2000.

(26) Yun-Dong Wu and Ying-Hong Sheng, “Is a diradical Mechanism Possible for Amine Accelerated Dihydroxylation by Oxmium Tetraoxide? A theoretical Study”, Workshop on Computational Chemistry, Hong Kong, Feb 21-23, 2000.