org.openscience.cdk.smsd.tools

Class BondEnergies

java.lang.Object

org.openscience.cdk.smsd.tools.BondEnergies

@TestClass(value="org.openscience.cdk.smsd.tools.BondEnergiesTest")
public class BondEnergies
extends Object

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

Method Summary

Methods

Modifier and Type	Method and Description
int	getEnergies(IAtom sourceAtom, IAtom targetAtom, IBond.Order bondOrder) Returns bond energy for a bond type, given atoms and bond type
int	getEnergies(IBond bond) Returns bond energy for a bond type, given atoms and bond type
int	getEnergies(String sourceAtom, String targetAtom, IBond.Order bondOrder) Returns bond energy for a bond type, given atoms and bond type
static BondEnergies	getInstance() Returns Singleton pattern instance for the Bond Energy class

Methods inherited from class java.lang.Object

equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Detail

getInstance

@TestMethod(value="testGetInstance")
public static BondEnergies getInstance()
                                throws CDKException

Returns Singleton pattern instance for the Bond Energy class

Returns:

instance

Throws:

CDKException

getEnergies

@TestMethod(value="testGetEnergies")
public int getEnergies(IAtom sourceAtom,
                              IAtom targetAtom,
                              IBond.Order bondOrder)

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

@TestMethod(value="testGetEnergies")
public int getEnergies(String sourceAtom,
                              String targetAtom,
                              IBond.Order bondOrder)

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

@TestMethod(value="testGetEnergies")
public int getEnergies(IBond bond)

Returns bond energy for a bond type, given atoms and bond type

Parameters:

bond - (single, double etc)

Returns:

bond energy