ライフサイエンスコーパス: heat of formation

1 I3, with only the chloride having a negative heat of formation.

2 ws the calculation of experimentally unknown heats of formation.

3 ydrogenation (98 +/- 4 kcal mol(-1)) and the heat of formation (160 +/- 4 kcal mol(-1)) of acenaphthy

4 sensitivity (IS=2 J, FS=5 N), and calculated heat of formation (-421.0 kJ mol(-1)), combined with its

5 omparison to cyclopentyne, and its predicted heat of formation (98 kcal mol(-1)) and strain energy (5

6 The former heat of formation agreed with previous determinations, w

7 Performance parameters including heats of formation and detonation properties were calcul

8 Experimental heats of formation and enthalpies obtained from G4 calcu

9 he energetic performance from the calculated heats of formation and experimental densities indicates

10 del this reaction by fitting to experimental heats of formation and ionization potentials.

11 nergy (OSE) of 1, 172 +/- 9 kcal/mol for its heat of formation, and 23 +/- 9 kcal/mol for its pi bond

12 ng calorimetry, density, impact sensitivity, heat of formation, and detonation velocity and pressure

13 ility, acceptable oxygen balance, reasonable heat of formation, and excellent detonation properties,

14 ability, acceptable oxygen balance, positive heat of formation, and excellent detonation properties,

15 getic compounds exhibit good densities, high heats of formation, and excellent detonation velocity an

16 t high density, good thermal stability, high heats of formation, and moderate to good detonation prop

17 The structures, heats of formation, and strain energies of diacetylene (

18 Room-temperature values of the heats of formation are also given using the calculated h

19 The standard heats of formation are calculated based on homodesmic an

20 Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for XeF(

21 On the basis of heats of formation calculated with Gaussian 03 and combi

22 Based on heats of formation calculated with Gaussian 03 and combi

23 3.0 kcal mol(-)(1), respectively) and their heats of formation (Delta(f)H degrees (1o, 1m, and 1p) =

24 The difference in the heats of formation (DeltaDeltaH degrees (f) (23 - 1)) is

25 The gas-phase heat of formation (DeltaH(f,298)) of the 1,3,5-tridehydr

26 henide and constitute the measurement of the heat of formation for 5-chloro-m-benzyne.

27 The heats of formation for all compounds were calculated wit

28 M level of theory, revealing highly positive heats of formation for all compounds.

29 Heats of formation for four conformers of this dianion w

30 Gas-phase heats of formation for the four butene oxide isomers are

31 The calculated heats of formation for the neutral XeF(n)() fluorides ar

32 Then, the contributions to the heat of formation from the crystallized forms were subtr

33 Accurate heats of formation have been evaluated by computing ener

34 Heats of formation (HOF) were calculated (Gaussian 03) a

35 tion calculations for the endo isomer give a heat of formation in excellent agreement with the experi

36 onably be ascribed to a relative lowering of heat of formation in this ground-state conformation.

37 aromatic hydrocarbon had previously made its heat of formation inaccessible except by theoretical cal

38 The measured heat of formation indicates a third C-H bond dissociatio

39 mplexes while also improving the accuracy in heats of formation, ionization potentials, electron affi

40 The 5-chloro-m-benzyne heat of formation is 116.2 +/- 3.7 kcal/mol.

41 Using direct calorimetric measurement of heats of formation, MAPbI3 is shown to be thermodynamica

42 Its normalized heat of formation (NDeltaHf), experimentally determined

43 by 1.7 kcal/mol to reflect a revision to the heat of formation of (E)-azobenzene (which has significa

44 ethod is applied to the determination of the heat of formation of 1,3,5-trimethylenebenzene, which wa

45 g cm(-3) , while it is calculated to have a heat of formation of 398.3 kJ mol(-1) .

46 ported energetics for Iad gives the standard heat of formation of adsorbed methyl, DeltaH(f)(0)(CH3,a

47 f formation were combined with the published heat of formation of Co(CO)(3)NO to determine the substi

48 m theory and experiment, the 298 K gas-phase heat of formation of CpMn(CO)(3) is suggested to be -419

49 A heat of formation of crystalline SiO is computed; it is

50 information to experimentally establish the heat of formation of cyclobutadiene.

51 an estimate of 96 +/- 5 kcal mol(-1) for the heat of formation of cyclobutadiene.

52 l for both values is limited by the reported heat of formation of I(ad).) This is the first direct me

53 ing a constant for a functional group to the heat of formation of its hydrocarbon precursor obtained

54 Homodesmotic reactions suggested that heat of formation of most of the newly designed carbenes

55 The heat of formation of the 1,3,5-tridehydrobenzene triradi

56 three experiments designed to establish the heat of formation of the 2-oxepinoxy radical.

57 the metal's bulk sublimation energy plus the heat of formation of the bulk oxide of the metal per mol

58 Heat of formation of the diradical was established measu

59 In such cases, the experimental heat of formation of the hydrocarbon precursor may be us

60 he surface free energy of the metals and the heat of formation of the metallic oxides.

61 ength of O, the tendency to oxidize, and the heat of formation of the oxide.

62 The heat of formation of the singlet state was estimated to

63 ene biradical (1.120 +/- 0.059 eV) to give a heat of formation of the triradical of 111.0 +/- 4.1 kca

64 eltaH(f,298) of 5-chloro-m-benzyne, give the heat of formation of the triradical.

65 We first calculated at the G3(MP2) level the heats of formation of 43 neutral alkybenzenes to predict

66 We report calorimetric measurements of the heats of formation of cobalt-aluminum hydrotalcite phase

67 Combining the measured onset with known heats of formation of Cp and Mn(+), the Cp-Mn(+) bond en

68 These results lead to 298 K heats of formation of Cp(2)Mn(+) and CpMn(+) of 863 +/-

69 Based on this value, the 298 K heats of formation of CpMn(CO)(3)(+), CpMn(CO)(2)(+), Cp

70 mbined in thermodynamic cycles to derive the heats of formation of each of the radical anions and the

71 The heats of formation of several ground-state ketones and r

72 roduced, which results in the calculation of heats of formation of the above chemical species to with

73 Using the heats of formation of the fully dissociated products, C6

74 The calculated heats of formation of the gas-phase molecules/ions at 0

75 ned from the TCID experiments, to derive the heats of formation of the neutral and ionic species.

76 bond energies for the neutral molecules, the heats of formation of the neutral BzCr(CO)n (n = 03) wer

77 corresponding hydroperoxides, we derive the heats of formation of the peroxyl radicals.

78 The heats of formation of these systems were obtained from i

79 The heats of formation of this "high-nitrogen" compounds wer

80 A method for measuring the heats of formation of triradicals using energy-resolved

81 ion of the AIE(CH2=C=CHOO) and the propargyl heat of formation provides Delta f H(0)(o) (CH2=C=CHOO+)

82 iated products, C6H6, Cr+, and CO, the 298 K heats of formation the ionic BzCr(CO)n+ (n = 03) species

83 rization were determined and allow gas-phase heats of formation to be obtained.

84 This heat of formation was used to derive the bond dissociati

85 Heats of formation were also calculated from Benson grou

86 These heats of formation were combined with the published heat

87 o(CO)(2)NOPR(3) (R = CH(3) and C(2)H(5)) 0 K heats of formation were found to be -350 +/- 13 and -376

88 ning our calculated values for the gas-phase heat of formation with recent measurements of the heat o

89 ore than 360 species of experimentally known heats of formation with a mean average deviation of 0.75