title: Theoretical design and simulation of supramolecular polymer unit based on multiple hydrogen bonds.
abstract: The heterocyclic urea of deazapterin (DeAPa) and its protomeric conformers (b, c) with different substituents are selected as the building block for a series of dimers in different configurations. The stabilities of all dimers in various conditions have been investigated by density functional theory. Homodimer of b has more stability than other dimers. Topological analyses certify the coexistence of intermolecular with intramolecular H-bonds. Investigations into frequency demonstrate that all H-bonds show an evident red shift in their stretching vibrational frequencies. Electron donating substituents can provide favorable free energies of the dimer. Solvent effect computations suggest that the dimerization can be favored in weakly polar solvents, such as toluene and chloroform. UV-visible spectra exhibit obvious difference of maximum absorption wavelengths between monomers and dimers, thus may have potential applications for identifying intermolecular H-bonds and calculating association constant of DeAP equilibrium systems in experiments.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Haijie
authors.initials: H
authors.lastname: Shi
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Fengdi
authors.initials: F
authors.lastname: Wang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Shuwei
authors.initials: S
authors.lastname: Tang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Wanqiao
authors.initials: W
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China.
authors.forename: Wenliang
authors.initials: W
authors.lastname: Li
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China. Electronic address: sunh600@nenu.edu.cn.
authors.forename: Hao
authors.initials: H
authors.lastname: Sun
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China. Electronic address: zhangjp@nenu.edu.cn.
authors.forename: Jingping
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China; National & Local United Engineering Lab for Power Battery, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, P.R. China. Electronic address: wangrs@nenu.edu.cn.
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
mesh_terms: D003198:Computer Simulation; D019281:Dimerization; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D014732:Vibration
chemical_list: D011108:Polymers; D012997:Solvents; D006859:Hydrogen
keywords: DFT; Heterocycles; Hydrogen bonds; Stability