Package org.openscience.cdk.smsd.tools

Class BondEnergies

  • @Deprecated
public class BondEnergies
extends Object
    Deprecated.
    SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.
    Class that stores bond breaking/formation energy between two atoms. Reference: Huheey, pps. A-21 to A-34; T.L. Cottrell, "The Strengths of Chemical Bonds," 2nd ed., Butterworths, London, 1958; B. deB. Darwent, "National Standard Reference Data Series, "National Bureau of Standards, No. 31, Washington, DC, 1970; S.W. Benson, J. Chem. Educ., 42, 502 (1965). Common Bond Energies (D) and Bond Lengths (r) Hydrogen Bond D(kJ/mol) r(pm) H-H 432 74 H-B 389 119 H-C 411 109 H-Si 318 148 H-Ge 288 153 H-Sn 251 170 H-N 386 101 H-P 322 144 H-As 247 152 H-O 459 96 H-S 363 134 H-Se 276 146 H-Te 238 170 H-F 565 92 H-Cl 428 127 H-Br 362 141 H-I 295 161 Group 13 Bond D(kJ/mol) r(pm) B-B 293 B-O 536 B-F 613 B-Cl 456 175 B-Br 377 Group 14 Bond D(kJ/mol) r(pm) C-C 346 154 C=C 602 134 C#C 835 120 C-Si 318 185 C-Ge 238 195 C-Sn 192 216 C-Pb 130 230 C-N 305 147 C=N 615 129 C#N 887 116 C-P 264 184 C-O 358 143 C=O 799 120 C#O 1072 113 C-B 356 C-S 272 182 C=S 573 160 C-F 485 135 C-Cl 327 177 C-Br 285 194 C-I 213 214 Group 14 Bond D(kJ/mol) r(pm) Si-Si 222 233 Si-N 355 Si-O 452 163 Si-S 293 200 Si-F 565 160 Si-Cl 381 202 Si-Br 310 215 Si-I 234 243 Ge-Ge 188 241 Ge-N 257 Ge-F 470 168 Ge-Cl 349 210 Ge-Br 276 230 Ge-I 212 Sn-F 414 Sn-Cl 323 233 Sn-Br 273 250 Sn-I 205 270 Pb-F 331 Pb-Cl 243 242 Pb-Br 201 Pb-I 142 279 Group 15 Bond D(kJ/mol) r(pm) N-N 167 145 N=N 418 125 N#N 942 110 N-O 201 140 N=O 607 121 N-F 283 136 N-Cl 313 175 P-P 201 221 P-O 335 163 P=O 544 150 P=S 335 186 P-F 490 154 P-Cl 326 203 P-Br 264 P-I 184 As-As 146 243 As-O 301 178 As-F 484 171 As-Cl 322 216 As-Br 458 233 As-I 200 254 Sb-Sb 121 Sb-F 440 Sb-Cl (SbCl5) 248 Sb-Cl (SbCl3) 315 232 Group 16 Bond D(kJ/mol) r(pm) O-O 142 148 O=O 494 121 O-F 190 142 S=O 522 143 S-S (S8) 226 205 S=S 425 149 S-F 284 156 S-Cl 255 207 Se-Se 172 Se=Se 272 215 Group 17 Bond D(kJ/mol) r(pm)) F-F 155 142 Cl-Cl 240 199 Br-Br 190 228 I-I 148 267 At-At 116 I-O 201 I-F 273 191 I-Cl 208 232 I-Br 175 Group 18 Bond D(kJ/mol) r(pm) Kr-F (KrF2) 50 190 Xe-O 84 175 Xe-F 130 195
    Author:
    Syed Asad Rahman <asad@ebi.ac.uk>
    Source code:
    main
    Belongs to CDK module:
    smsd

    • Constructor Detail

      • BondEnergies

        protected BondEnergies()
        Deprecated.

    • Method Detail

      • getInstance

        public static BondEnergies getInstance()
                                throws CDKException
        Deprecated.
        Returns Singleton pattern instance for the Bond Energy class
        Returns:
        instance
        Throws:
        CDKException

      • getEnergies

        public int getEnergies​(IAtom sourceAtom,
                       IAtom targetAtom,
                       IBond.Order bondOrder)
        Deprecated.
        Returns bond energy for a bond type, given atoms and bond type
        Parameters:
        sourceAtom - First bondEnergy
        targetAtom - Second bondEnergy
        bondOrder - (single, double etc)
        Returns:
        bond energy

      • getEnergies

        public int getEnergies​(String sourceAtom,
                       String targetAtom,
                       IBond.Order bondOrder)
        Deprecated.
        Returns bond energy for a bond type, given atoms and bond type
        Parameters:
        sourceAtom - First bondEnergy
        targetAtom - Second bondEnergy
        bondOrder - (single, double etc)
        Returns:
        bond energy

      • getEnergies

        public int getEnergies​(IBond bond)
        Deprecated.
        Returns bond energy for a bond type, given atoms and bond type
        Parameters:
        bond - (single, double etc)
        Returns:
        bond energy